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Communication between cation environments in aluminosilicate frameworks: incommensurately modulated crystal structure of an e-plagioclase

Authors:

Fredrickson, Rie T.; Fredrickson, Daniel C.

Journal:

Acta Crystallographica, Section B 72 787-801 (2016)

DOI:

https://doi.org/10.1107/S2052520616010350

B-IncStrDB ID: 12192ErztPu Entry date: 2016-10-03 Last revision: 2021-12-12

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I

Chemical data

Formula moiety: Al1.544 Ca0.458 Na0.542 O8 Si2.456 [ Help ]

Structural Formula: Al1.544 Ca0.458 Na0.542 O8 Si2.456 [ Help ]

Formula analytical: Al1.439 Ca0.438 Na0.511 K0.052 O8 Si2.567 [ Help ]

Structural Formula Sum: Al1.544 Ca0.458 Na0.542 O8 Si2.456 [ Help ]

Formula weight: 269.4 Da [ Help ]

Mineral Name: Andesine [ Help ]

Compound Source: Locality [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): C 1 [ Help ]

Space group name (Hall): C 1 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 x+1/2,y+1/2,z

a: 8.1846(4) Å [ Help ]

b: 12.9037(6) Å [ Help ]

c: 7.1202(7) Å [ Help ]

α: 93.508(6) ° [ Help ]

β: 116.170(7) ° [ Help ]

γ: 89.708(5) ° [ Help ]

Volume: 673.43(9) Å3 [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 3089 [ Help ]

θ(min) for cell determination: 3.1880 ° [ Help ]

θ(max) for cell determination: 28.2580 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1.205 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.846 [ Help ]

Maximum transmission factor: 0.949 [ Help ]

Refinement details

Total nb. of reflections: 1430 [ Help ]

Nb. of observed reflections: 1546 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0266 [ Help ]

wR(obs): 0.0726 [ Help ]

R(all): 0.0306 [ Help ]

wR(all): 0.0760 [ Help ]

S(all): 1.80 [ Help ]

S(obs): 1.83 [ Help ]

Nb. of reflections: 2879 [ Help ]

Nb. of parameters: 246 [ Help ]

Number of constraints: 105 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0477 [ Help ]

Δ/σ(mean): 0.0082 [ Help ]

Δρ(max): 0.35 e_Å-3 [ Help ]

Δρ(min): -0.28 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 1333 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.35(12) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Ca11 Ca 0.0474(5) 0.9672(3) 0.8704(6) Uani 0.0323(8) 2 0.28(3) d ? ? ?
Na11 Na 0.0474(5) 0.9672(3) 0.8704(6) Uani 0.0323(8) 2 0.38(5) d ? ? ?
Ca12 Ca 0.0399(6) 1.0289(4) 0.7995(8) Uani 0.0323(8) 2 0.26(3) d ? ? ?
Na12 Na 0.0399(6) 1.0289(4) 0.7995(8) Uani 0.0323(8) 2 0.08(7) d ? ? ?
Ca21 Ca 0.5870(5) 1.0203(3) 0.0813(6) Uani 0.0174(10) 2 0.375(5) d ? ? ?
Na22 Na 0.5797(4) 0.9754(4) 0.1442(6) Uani 0.0174(10) 2 0.626(5) d ? ? ?
Si1 Si 0.3148(3) 0.17484(16) 0.7483(3) Uani 0.0154(8) 2 0.7664 d ? ? ?
Al1 Al 0.3148(3) 0.17484(16) 0.7483(3) Uani 0.0154(8) 2 0.2335 d ? ? ?
Si2 Si 0.9995(3) 0.87268(15) 0.3379(3) Uani 0.0129(7) 2 0.6546 d ? ? ?
Al2 Al 0.9995(3) 0.87268(15) 0.3379(3) Uani 0.0129(7) 2 0.3454 d ? ? ?
Si3 Si 0.1313(3) 0.38322(15) 0.6636(3) Uani 0.0123(7) 2 0.7237 d ? ? ?
Al3 Al 0.1313(3) 0.38322(15) 0.6636(3) Uani 0.0123(7) 2 0.2763 d ? ? ?
Si4 Si 0.6354(3) 0.11321(16) 0.6240(3) Uani 0.0133(7) 2 0.7056 d ? ? ?
Al4 Al 0.6354(3) 0.11321(16) 0.6240(3) Uani 0.0133(7) 2 0.2944 d ? ? ?
Si5 Si 0.0046(3) 0.10228(16) 0.2977(3) Uani 0.0132(7) 2 0.7122 d ? ? ?
Al5 Al 0.0046(3) 0.10228(16) 0.2977(3) Uani 0.0132(7) 2 0.2878 d ? ? ?
Si6 Si 0.8109(3) 0.32791(17) 0.7662(3) Uani 0.0151(8) 2 0.4441 d ? ? ?
Al6 Al 0.8109(3) 0.32791(17) 0.7662(3) Uani 0.0151(8) 2 0.5559 d ? ? ?
Si7 Si 0.3240(3) 0.15845(16) 0.1937(3) Uani 0.0150(8) 2 0.3026 d ? ? ?
Al7 Al 0.3240(3) 0.15845(16) 0.1937(3) Uani 0.0150(8) 2 0.6974 d ? ? ?
Si8 Si 0.3213(3) 0.81053(16) 0.2123(3) Uani 0.0135(7) 2 0.602 d ? ? ?
Al8 Al 0.3213(3) 0.81053(16) 0.2123(3) Uani 0.0135(7) 2 0.398 d ? ? ?
O1 O 0.1358(9) 0.8486(5) 0.2302(11) Uani 0.026(2) 2 1 d ? ? ?
O2 O 0.3115(9) 0.8633(5) 0.0037(11) Uani 0.025(2) 2 1 d ? ? ?
O3 O 0.0050(8) 0.3585(5) 0.4076(10) Uani 0.025(2) 2 1 d ? ? ?
O4 O 0.9014(8) 0.9865(4) 0.2583(10) Uani 0.019(2) 2 1 d ? ? ?
O5 O 0.5175(9) 0.1006(5) 0.3630(9) Uani 0.025(2) 2 1 d ? ? ?
O6 O 0.8012(9) 0.1973(4) 0.6975(11) Uani 0.027(2) 2 1 d ? ? ?
O7 O 0.8322(9) 0.1793(5) 0.2003(11) Uani 0.028(2) 2 1 d ? ? ?
O8 O 0.0014(8) 0.3837(4) 0.7857(9) Uani 0.0202(19) 2 1 d ? ? ?
O9 O 0.1257(8) 0.0971(4) 0.1649(11) Uani 0.023(2) 2 1 d ? ? ?
O10 O 0.2348(7) 0.4994(4) 0.7019(9) Uani 0.0157(18) 2 1 d ? ? ?
O11 O 0.3004(9) 0.3013(5) 0.7638(11) Uani 0.028(2) 2 1 d ? ? ?
O12 O 0.1269(8) 0.1236(4) 0.5450(10) Uani 0.024(2) 2 1 d ? ? ?
O13 O 0.1199(8) 0.8836(4) 0.5947(9) Uani 0.021(2) 2 1 d ? ? ?
O14 O 0.3304(8) 0.2851(4) 0.2542(10) Uani 0.021(2) 2 1 d ? ? ?
O15 O 0.3174(9) 0.1226(5) 0.9587(10) Uani 0.026(2) 2 1 d ? ? ?
O16 O 0.5021(9) 0.1427(5) 0.7393(11) Uani 0.029(2) 2 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ca11 Ca 0.0163(10) 0.0337(11) 0.0336(13) 0.0094(8) 0.0015(8) -0.0176(10)
Na11 Na 0.0163(10) 0.0337(11) 0.0336(13) 0.0094(8) 0.0015(8) -0.0176(10)
Ca12 Ca 0.0163(10) 0.0337(11) 0.0336(13) 0.0094(8) 0.0015(8) -0.0176(10)
Na12 Na 0.0163(10) 0.0337(11) 0.0336(13) 0.0094(8) 0.0015(8) -0.0176(10)
Ca21 Ca 0.0077(11) 0.0310(17) 0.0134(15) -0.0013(11) 0.0050(10) -0.0035(11)
Na22 Na 0.0077(11) 0.0310(17) 0.0134(15) -0.0013(11) 0.0050(10) -0.0035(11)
Si1 Si 0.0168(11) 0.0181(9) 0.0096(10) 0.0058(8) 0.0045(9) -0.0006(8)
Al1 Al 0.0168(11) 0.0181(9) 0.0096(10) 0.0058(8) 0.0045(9) -0.0006(8)
Si2 Si 0.0138(10) 0.0128(8) 0.0121(10) -0.0018(7) 0.0053(8) 0.0031(8)
Al2 Al 0.0138(10) 0.0128(8) 0.0121(10) -0.0018(7) 0.0053(8) 0.0031(8)
Si3 Si 0.0126(9) 0.0116(9) 0.0119(10) 0.0008(6) 0.0049(8) -0.0009(7)
Al3 Al 0.0126(9) 0.0116(9) 0.0119(10) 0.0008(6) 0.0049(8) -0.0009(7)
Si4 Si 0.0111(9) 0.0173(9) 0.0105(10) 0.0002(7) 0.0040(8) 0.0010(8)
Al4 Al 0.0111(9) 0.0173(9) 0.0105(10) 0.0002(7) 0.0040(8) 0.0010(8)
Si5 Si 0.0121(9) 0.0144(9) 0.0118(10) 0.0007(7) 0.0042(8) 0.0003(7)
Al5 Al 0.0121(9) 0.0144(9) 0.0118(10) 0.0007(7) 0.0042(8) 0.0003(7)
Si6 Si 0.0115(11) 0.0234(10) 0.0107(10) -0.0061(8) 0.0051(8) 0.0020(8)
Al6 Al 0.0115(11) 0.0234(10) 0.0107(10) -0.0061(8) 0.0051(8) 0.0020(8)
Si7 Si 0.0160(12) 0.0184(9) 0.0095(10) -0.0034(8) 0.0044(8) 0.0024(8)
Al7 Al 0.0160(12) 0.0184(9) 0.0095(10) -0.0034(8) 0.0044(8) 0.0024(8)
Si8 Si 0.0101(10) 0.0217(10) 0.0087(10) 0.0049(8) 0.0042(9) 0.0012(8)
Al8 Al 0.0101(10) 0.0217(10) 0.0087(10) 0.0049(8) 0.0042(9) 0.0012(8)
O1 O 0.025(3) 0.026(3) 0.036(4) 0.001(2) 0.022(3) -0.005(2)
O2 O 0.032(3) 0.034(3) 0.017(3) -0.001(2) 0.017(2) 0.004(2)
O3 O 0.017(3) 0.032(3) 0.014(3) 0.000(2) -0.002(2) -0.007(2)
O4 O 0.024(3) 0.015(2) 0.021(3) -0.002(2) 0.013(2) 0.002(2)
O5 O 0.019(3) 0.036(3) 0.016(3) 0.001(2) 0.003(2) 0.009(2)
O6 O 0.024(3) 0.035(3) 0.022(3) -0.004(3) 0.007(3) 0.009(3)
O7 O 0.023(3) 0.035(3) 0.018(3) 0.011(2) 0.003(2) -0.003(2)
O8 O 0.021(3) 0.024(2) 0.018(3) -0.0019(19) 0.011(2) 0.000(2)
O9 O 0.022(3) 0.020(2) 0.030(3) -0.0060(19) 0.013(2) -0.003(2)
O10 O 0.012(2) 0.020(2) 0.010(3) -0.0030(19) 0.0001(19) 0.002(2)
O11 O 0.025(3) 0.028(3) 0.022(3) 0.012(2) 0.002(2) -0.011(2)
O12 O 0.023(3) 0.023(3) 0.020(3) 0.003(2) 0.003(2) -0.001(2)
O13 O 0.022(3) 0.022(3) 0.013(3) -0.005(2) 0.003(2) -0.005(2)
O14 O 0.020(3) 0.024(3) 0.019(3) -0.011(2) 0.009(2) -0.002(2)
O15 O 0.026(3) 0.041(3) 0.010(3) 0.002(3) 0.008(2) 0.005(2)
O16 O 0.021(3) 0.026(3) 0.039(4) 0.002(2) 0.013(3) -0.002(3)

II

Chemical data

Formula moiety: Al1.543 Ca0.457 Na0.543 O8 Si2.457 [ Help ]

Structural Formula: Al1.543 Ca0.457 Na0.543 O8 Si2.457 [ Help ]

Formula analytical: Al1.439 Ca0.438 Na0.511 K0.052 O8 Si2.567 [ Help ]

Structural Formula Sum: Al1.543 Ca0.457 Na0.543 O8 Si2.457 [ Help ]

Formula weight: 269.4 Da [ Help ]

Mineral Name: Andesine [ Help ]

Compound Source: Locality [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): C-1 [ Help ]

Space group name (Hall): -C [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,-y+1/2,-z

a: 8.1846(4) Å [ Help ]

b: 12.9037(6) Å [ Help ]

c: 7.1202(7) Å [ Help ]

α: 93.508(6) ° [ Help ]

β: 116.170(7) ° [ Help ]

γ: 89.708(5) ° [ Help ]

Volume: 673.43(9) Å3 [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 3089 [ Help ]

θ(min) for cell determination: 3.1880 ° [ Help ]

θ(max) for cell determination: 28.2580 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1.204 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.846 [ Help ]

Maximum transmission factor: 0.949 [ Help ]

Refinement details

Total nb. of reflections: 2571 [ Help ]

Nb. of observed reflections: 2879 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0326 [ Help ]

wR(obs): 0.0901 [ Help ]

R(all): 0.0360 [ Help ]

wR(all): 0.0918 [ Help ]

S(all): 2.47 [ Help ]

S(obs): 2.53 [ Help ]

Nb. of reflections: 1546 [ Help ]

Nb. of parameters: 124 [ Help ]

Number of constraints: 60 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0431 [ Help ]

Δ/σ(mean): 0.0033 [ Help ]

Δρ(max): 0.73 e_Å-3 [ Help ]

Δρ(min): -0.55 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Ca11 Ca 0.76945(19) 0.02630(15) 0.1061(3) Uani 0.0268(4) 4 0.351(19) d ? ? ?
Na11 Na 0.76945(19) 0.02630(15) 0.1061(3) Uani 0.0268(4) 4 0.17(3) d ? ? ?
Ca12 Ca 0.7685(3) 0.9739(2) 0.1715(4) Uani 0.0268(4) 4 0.106(19) d ? ? ?
Na12 Na 0.7685(3) 0.9739(2) 0.1715(4) Uani 0.0268(4) 4 0.38(4) d ? ? ?
Si1 Si 0.00325(10) 0.31783(6) 0.23194(11) Uani 0.0141(3) 4 0.6776 d ? ? ?
Al1 Al 0.00325(10) 0.31783(6) 0.23194(11) Uani 0.0141(3) 4 0.3224 d ? ? ?
Si2 Si 1.68204(9) 0.37977(6) 0.35698(11) Uani 0.0127(3) 4 0.6793 d ? ? ?
Al2 Al 1.68204(9) 0.37977(6) 0.35698(11) Uani 0.0127(3) 4 0.3207 d ? ? ?
Si3 Si 0.31341(9) 0.39045(5) 0.68298(11) Uani 0.0125(3) 4 0.7237 d ? ? ?
Al3 Al 0.31341(9) 0.39045(5) 0.68298(11) Uani 0.0125(3) 4 0.2763 d ? ? ?
Si4 Si 0.99349(10) 0.33473(6) 0.78632(12) Uani 0.0148(3) 4 0.3766 d ? ? ?
Al4 Al 0.99349(10) 0.33473(6) 0.78632(12) Uani 0.0148(3) 4 0.6233 d ? ? ?
O1 O 0.4166(2) 0.50644(14) 0.7215(3) Uani 0.0173(7) 4 1 d ? ? ?
O2 O 0.1890(3) 0.36747(15) 0.4311(3) Uani 0.0242(8) 4 1 d ? ? ?
O3 O 0.1879(2) 0.39322(15) 0.8100(3) Uani 0.0220(8) 4 1 d ? ? ?
O4 O 1.8011(2) 0.39166(15) 0.6154(3) Uani 0.0224(7) 4 1 d ? ? ?
O5 O 0.9973(3) 0.37035(16) 0.0223(3) Uani 0.0253(8) 4 1 d ? ? ?
O6 O 0.8168(3) 0.35311(16) 0.2457(3) Uani 0.0283(9) 4 1 d ? ? ?
O7 O 1.9856(3) 0.20624(16) 0.7217(3) Uani 0.0240(8) 4 1 d ? ? ?
O8 O 0.0159(3) 0.18923(17) 0.2181(3) Uani 0.0278(8) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ca11 Ca 0.0130(4) 0.0372(7) 0.0248(7) -0.0001(5) 0.0052(4) -0.0126(5)
Na11 Na 0.0130(4) 0.0372(7) 0.0248(7) -0.0001(5) 0.0052(4) -0.0126(5)
Ca12 Ca 0.0130(4) 0.0372(7) 0.0248(7) -0.0001(5) 0.0052(4) -0.0126(5)
Na12 Na 0.0130(4) 0.0372(7) 0.0248(7) -0.0001(5) 0.0052(4) -0.0126(5)
Si1 Si 0.0132(4) 0.0197(4) 0.0087(4) 0.0052(3) 0.0043(3) 0.0002(3)
Al1 Al 0.0132(4) 0.0197(4) 0.0087(4) 0.0052(3) 0.0043(3) 0.0002(3)
Si2 Si 0.0122(4) 0.0145(4) 0.0110(4) -0.0011(3) 0.0046(3) 0.0019(3)
Al2 Al 0.0122(4) 0.0145(4) 0.0110(4) -0.0011(3) 0.0046(3) 0.0019(3)
Si3 Si 0.0119(4) 0.0126(4) 0.0118(4) 0.0007(3) 0.0043(3) -0.0005(3)
Al3 Al 0.0119(4) 0.0126(4) 0.0118(4) 0.0007(3) 0.0043(3) -0.0005(3)
Si4 Si 0.0137(4) 0.0204(4) 0.0100(4) -0.0048(3) 0.0048(3) 0.0020(3)
Al4 Al 0.0137(4) 0.0204(4) 0.0100(4) -0.0048(3) 0.0048(3) 0.0020(3)
O1 O 0.0172(9) 0.0178(9) 0.0153(9) -0.0018(7) 0.0056(8) 0.0025(8)
O2 O 0.0209(10) 0.0268(11) 0.0162(10) 0.0016(8) 0.0008(8) -0.0028(8)
O3 O 0.0220(10) 0.0225(10) 0.0238(11) -0.0029(8) 0.0123(9) 0.0002(9)
O4 O 0.0214(10) 0.0275(11) 0.0135(10) -0.0021(8) 0.0032(8) 0.0015(8)
O5 O 0.0292(11) 0.0363(12) 0.0136(10) 0.0009(9) 0.0119(9) 0.0051(9)
O6 O 0.0227(11) 0.0279(11) 0.0380(13) 0.0025(9) 0.0175(10) -0.0021(10)
O7 O 0.0214(10) 0.0284(11) 0.0207(11) -0.0070(8) 0.0077(9) 0.0033(9)
O8 O 0.0235(10) 0.0309(12) 0.0194(11) 0.0117(9) 0.0019(9) -0.0066(9)

III

Chemical data

Formula moiety: Al1.403 Ca0.433 Na0.567 O8 Si2.597 [ Help ]

Structural Formula: Al1.403 Ca0.433 Na0.567 O8 Si2.597 [ Help ]

Formula analytical: Al1.439 Ca0.438 Na0.511 O8 Si2.567 [ Help ]

Structural Formula Sum: Al1.403 Ca0.433 Na0.567 O8 Si2.597 [ Help ]

Formula weight: 269.2 Da [ Help ]

Mineral Name: Andesine [ Help ]

Compound Source: Locality [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 x1,x2,x3+1/2,x4+1/2
3 x1+1/2,x2+1/2,x3,x4+1/2
4 x1+1/2,x2+1/2,x3+1/2,x4

a: 8.1590(9) Å [ Help ]

b: 12.8579(12) Å [ Help ]

c: 14.1875(19) Å [ Help ]

α: 93.369(9) ° [ Help ]

β: 116.229(12) ° [ Help ]

γ: 89.691(8) ° [ Help ]

Volume: 1332.5(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.070000 0.044000 -0.241000

Z: 8 [ Help ]

Cell determination reflection Nb.: 4618 [ Help ]

θ(min) for cell determination: 3.2110 ° [ Help ]

θ(max) for cell determination: 28.3530 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1.207 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.837 [ Help ]

Maximum transmission factor: 0.948 [ Help ]

Refinement details

Total nb. of reflections: 8560 [ Help ]

Nb. of observed reflections: 4756 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0479 [ Help ]

wR(obs): 0.1066 [ Help ]

R(all): 0.0782 [ Help ]

wR(all): 0.1304 [ Help ]

S(all): 1.55 [ Help ]

S(obs): 1.72 [ Help ]

Nb. of reflections: 8560 [ Help ]

Nb. of parameters: 404 [ Help ]

Number of constraints: 149 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0271 [ Help ]

Δ/σ(mean): 0.0026 [ Help ]

Δρ(max): 1.57 e_Å-3 [ Help ]

Δρ(min): -1.03 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 3932 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.20(14) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Ca1 Ca 0.5376(3) 0.9930(2) 0.0619(2) Uani 0.0624(11) 4 0.4241 d ? ? ?
Na1 Na 0.5376(3) 0.9930(2) 0.0619(2) Uani 0.0624(11) 4 0.5759 d ? ? ?
Ca2 Ca 1.0037(5) 1.0002(3) 0.9179(3) Uani 0.0100(8) 4 0.4424 d ? ? ?
Na2 Na 0.9920(6) 0.9616(3) 0.9440(4) Uani 0.0100(8) 4 0.5576 d ? ? ?
Si1 Si 0.7731(2) 0.31288(13) 0.10703(13) Uani 0.0101(7) 4 0.6299 d ? ? ?
Al1 Al 0.7731(2) 0.31288(13) 0.10703(13) Uani 0.0101(7) 4 0.3701 d ? ? ?
Si2 Si 0.0875(3) 0.61571(13) 0.31275(15) Uani 0.0115(7) 4 0.722 d ? ? ?
Al2 Al 0.0875(3) 0.61571(13) 0.31275(15) Uani 0.0115(7) 4 0.278 d ? ? ?
Si3 Si 0.9569(3) 0.10483(12) 0.14978(14) Uani 0.0114(7) 4 0.8668 d ? ? ?
Al3 Al 0.9569(3) 0.10483(12) 0.14978(14) Uani 0.0114(7) 4 0.1332 d ? ? ?
Si4 Si 0.0836(3) 0.38568(12) 0.33274(14) Uani 0.0107(6) 4 0.6711 d ? ? ?
Al4 Al 0.0836(3) 0.38568(12) 0.33274(14) Uani 0.0107(6) 4 0.3289 d ? ? ?
Si5 Si 0.7757(3) 0.66142(12) 0.09795(14) Uani 0.0125(7) 4 0.4671 d ? ? ?
Al5 Al 0.7757(3) 0.66142(12) 0.09795(14) Uani 0.0125(7) 4 0.5329 d ? ? ?
Si6 Si 0.7626(2) 0.33084(12) 0.88407(14) Uani 0.0117(7) 4 0.3438 d ? ? ?
Al6 Al 0.7626(2) 0.33084(12) 0.88407(14) Uani 0.0117(7) 4 0.6562 d ? ? ?
Si7 Si 0.9515(3) 0.87509(13) 0.16975(14) Uani 0.0114(7) 4 0.6859 d ? ? ?
Al7 Al 0.9515(3) 0.87509(13) 0.16975(14) Uani 0.0114(7) 4 0.3142 d ? ? ?
Si8 Si 0.2668(3) 0.17695(13) 0.37516(15) Uani 0.0138(7) 4 0.8076 d ? ? ?
Al8 Al 0.2668(3) 0.17695(13) 0.37516(15) Uani 0.0138(7) 4 0.1924 d ? ? ?
O1 O 0.9708(7) 0.6033(4) 0.1846(4) Uani 0.0172(19) 4 1 d ? ? ?
O2 O 0.2530(7) 0.3054(4) 0.3816(4) Uani 0.023(2) 4 1 d ? ? ?
O3 O 0.4538(8) 0.1437(4) 0.3696(5) Uani 0.026(2) 4 1 d ? ? ?
O4 O 0.8512(7) 0.9885(3) 0.1310(4) Uani 0.0155(18) 4 1 d ? ? ?
O5 O 0.7649(8) 0.3671(4) 0.0014(4) Uani 0.023(2) 4 1 d ? ? ?
O6 O 0.0799(8) 0.1270(4) 0.2756(4) Uani 0.021(2) 4 1 d ? ? ?
O7 O 0.7818(7) 0.7874(3) 0.1295(4) Uani 0.0167(19) 4 1 d ? ? ?
O8 O 0.0786(7) 0.1010(3) 0.0836(4) Uani 0.018(2) 4 1 d ? ? ?
O9 O 0.9539(7) 0.3875(4) 0.3935(4) Uani 0.021(2) 4 1 d ? ? ?
O10 O 0.7525(7) 0.1990(4) 0.8508(4) Uani 0.022(2) 4 1 d ? ? ?
O11 O 0.1848(7) 0.5013(3) 0.3528(4) Uani 0.0149(18) 4 1 d ? ? ?
O12 O 0.9584(7) 0.3620(4) 0.2067(4) Uani 0.024(2) 4 1 d ? ? ?
O13 O 0.2710(8) 0.1258(4) 0.4787(4) Uani 0.0193(18) 4 1 d ? ? ?
O14 O 0.5884(8) 0.3499(4) 0.1154(5) Uani 0.025(2) 4 1 d ? ? ?
O15 O 0.0737(8) 0.8858(4) 0.2998(4) Uani 0.022(2) 4 1 d ? ? ?
O16 O 0.7860(7) 0.1842(4) 0.1000(4) Uani 0.0186(19) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ca1 Ca 0.0095(11) 0.1024(19) 0.0571(15) -0.0032(11) 0.0060(10) -0.0613(14)
Na1 Na 0.0095(11) 0.1024(19) 0.0571(15) -0.0032(11) 0.0060(10) -0.0613(14)
Ca2 Ca 0.0109(12) 0.0039(9) 0.0164(11) -0.0013(7) 0.0071(8) 0.0013(8)
Na2 Na 0.0109(12) 0.0039(9) 0.0164(11) -0.0013(7) 0.0071(8) 0.0013(8)
Si1 Si 0.0090(10) 0.0135(8) 0.0071(8) 0.0051(6) 0.0028(8) 0.0017(7)
Al1 Al 0.0090(10) 0.0135(8) 0.0071(8) 0.0051(6) 0.0028(8) 0.0017(7)
Si2 Si 0.0099(9) 0.0115(7) 0.0122(9) 0.0016(6) 0.0038(8) 0.0022(7)
Al2 Al 0.0099(9) 0.0115(7) 0.0122(9) 0.0016(6) 0.0038(8) 0.0022(7)
Si3 Si 0.0117(9) 0.0101(7) 0.0125(9) 0.0015(6) 0.0053(7) 0.0009(7)
Al3 Al 0.0117(9) 0.0101(7) 0.0125(9) 0.0015(6) 0.0053(7) 0.0009(7)
Si4 Si 0.0117(10) 0.0102(7) 0.0092(8) -0.0005(6) 0.0037(7) 0.0001(7)
Al4 Al 0.0117(10) 0.0102(7) 0.0092(8) -0.0005(6) 0.0037(7) 0.0001(7)
Si5 Si 0.0160(11) 0.0126(8) 0.0092(8) -0.0021(7) 0.0061(8) -0.0003(7)
Al5 Al 0.0160(11) 0.0126(8) 0.0092(8) -0.0021(7) 0.0061(8) -0.0003(7)
Si6 Si 0.0089(10) 0.0153(8) 0.0109(9) -0.0018(7) 0.0044(8) 0.0016(7)
Al6 Al 0.0089(10) 0.0153(8) 0.0109(9) -0.0018(7) 0.0044(8) 0.0016(7)
Si7 Si 0.0140(10) 0.0122(8) 0.0090(9) -0.0016(7) 0.0060(8) 0.0006(7)
Al7 Al 0.0140(10) 0.0122(8) 0.0090(9) -0.0016(7) 0.0060(8) 0.0006(7)
Si8 Si 0.0150(11) 0.0155(8) 0.0116(9) 0.0018(7) 0.0068(8) -0.0014(7)
Al8 Al 0.0150(11) 0.0155(8) 0.0116(9) 0.0018(7) 0.0068(8) -0.0014(7)
O1 O 0.019(3) 0.015(2) 0.013(2) 0.0043(19) 0.004(2) 0.001(2)
O2 O 0.023(3) 0.015(2) 0.025(3) 0.010(2) 0.007(3) 0.001(2)
O3 O 0.021(3) 0.027(2) 0.029(3) 0.002(2) 0.012(3) -0.003(2)
O4 O 0.024(3) 0.016(2) 0.010(2) 0.0043(18) 0.011(2) 0.0070(18)
O5 O 0.037(3) 0.018(2) 0.021(3) 0.003(2) 0.019(3) 0.002(2)
O6 O 0.021(3) 0.016(2) 0.016(2) 0.009(2) 0.000(2) 0.0000(19)
O7 O 0.018(3) 0.013(2) 0.019(2) -0.0097(18) 0.008(2) -0.005(2)
O8 O 0.024(3) 0.019(2) 0.015(2) -0.0058(19) 0.012(2) -0.0045(19)
O9 O 0.015(3) 0.022(2) 0.029(3) -0.0015(19) 0.012(2) 0.001(2)
O10 O 0.018(3) 0.028(3) 0.019(3) 0.002(2) 0.006(2) 0.006(2)
O11 O 0.010(2) 0.0094(18) 0.020(3) -0.0071(17) 0.002(2) -0.0007(19)
O12 O 0.015(3) 0.031(3) 0.016(2) -0.008(2) 0.000(2) -0.007(2)
O13 O 0.019(3) 0.028(3) 0.009(2) -0.001(2) 0.005(2) 0.002(2)
O14 O 0.019(3) 0.028(2) 0.036(4) 0.003(2) 0.021(3) -0.001(2)
O15 O 0.018(3) 0.027(2) 0.015(3) -0.003(2) 0.001(2) 0.002(2)
O16 O 0.015(3) 0.024(2) 0.012(2) 0.0033(19) 0.002(2) -0.003(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
Ca1 0.4241
Na1 0.5759
Ca2 0.4424
Na2 0.5576

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Ca1o1 Ca1 1
Na1o1 Na1 1
Ca2o1 Ca2 1
Na2o1 Na2 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1o1 -0.137(11) 0.06(2)
Na1o1 0.137(11) -0.06(2)
Ca2o1 -0.001(6) 0.016(5)
Na2o1 0.000(6) -0.017(5)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Na1x1 Na1 x 1
Na1y1 Na1 y 1
Na1z1 Na1 z 1
Ca2x1 Ca2 x 1
Ca2y1 Ca2 y 1
Ca2z1 Ca2 z 1
Na1x2 Na2 x 1
Na1y2 Na2 y 1
Na1z2 Na2 z 1
Si1x1 Si1 x 1
Si1y1 Si1 y 1
Si1z1 Si1 z 1
Al1x1 Al1 x 1
Al1y1 Al1 y 1
Al1z1 Al1 z 1
Si2x1 Si2 x 1
Si2y1 Si2 y 1
Si2z1 Si2 z 1
Al1x2 Al2 x 1
Al1y2 Al2 y 1
Al1z2 Al2 z 1
Si3x1 Si3 x 1
Si3y1 Si3 y 1
Si3z1 Si3 z 1
Al1x3 Al3 x 1
Al1y3 Al3 y 1
Al1z3 Al3 z 1
Si4x1 Si4 x 1
Si4y1 Si4 y 1
Si4z1 Si4 z 1
Al1x4 Al4 x 1
Al1y4 Al4 y 1
Al1z4 Al4 z 1
Si5x1 Si5 x 1
Si5y1 Si5 y 1
Si5z1 Si5 z 1
Al1x5 Al5 x 1
Al1y5 Al5 y 1
Al1z5 Al5 z 1
Si6x1 Si6 x 1
Si6y1 Si6 y 1
Si6z1 Si6 z 1
Al1x6 Al6 x 1
Al1y6 Al6 y 1
Al1z6 Al6 z 1
Si7x1 Si7 x 1
Si7y1 Si7 y 1
Si7z1 Si7 z 1
Al1x7 Al7 x 1
Al1y7 Al7 y 1
Al1z7 Al7 z 1
Si8x1 Si8 x 1
Si8y1 Si8 y 1
Si8z1 Si8 z 1
Al1x8 Al8 x 1
Al1y8 Al8 y 1
Al1z8 Al8 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O6x1 O6 x 1
O6y1 O6 y 1
O6z1 O6 z 1
O7x1 O7 x 1
O7y1 O7 y 1
O7z1 O7 z 1
O8x1 O8 x 1
O8y1 O8 y 1
O8z1 O8 z 1
O9x1 O9 x 1
O9y1 O9 y 1
O9z1 O9 z 1
O10x1 O10 x 1
O10y1 O10 y 1
O10z1 O10 z 1
O11x1 O11 x 1
O11y1 O11 y 1
O11z1 O11 z 1
O12x1 O12 x 1
O12y1 O12 y 1
O12z1 O12 z 1
O13x1 O13 x 1
O13y1 O13 y 1
O13z1 O13 z 1
O14x1 O14 x 1
O14y1 O14 y 1
O14z1 O14 z 1
O15x1 O15 x 1
O15y1 O15 y 1
O15z1 O15 z 1
O16x1 O16 x 1
O16y1 O16 y 1
O16z1 O16 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0.0021 0.0001(5)
Ca1y1 -0.016(2) 0.017(2)
Ca1z1 0.0092(8) -0.0060(13)
Na1x1 0.0021 0.0001(5)
Na1y1 -0.016(2) 0.017(2)
Na1z1 0.0092(8) -0.0060(13)
Ca2x1 -0.0016(9) -0.0056(6)
Ca2y1 -0.006(5) 0.0380(9)
Ca2z1 0.000(3) -0.0210(4)
Na1x2 -0.0026(8) 0.0046(8)
Na1y2 -0.0018(3) -0.0003(5)
Na1z2 0.0007(4) 0.0013(5)
Si1x1 0.0040(6) -0.0043(6)
Si1y1 0.0042(9) -0.0069(6)
Si1z1 -0.00233(16) -0.0002(3)
Al1x1 0.0040(6) -0.0043(6)
Al1y1 0.0042(9) -0.0069(6)
Al1z1 -0.00233(16) -0.0002(3)
Si2x1 -0.0006(7) 0.0044(3)
Si2y1 0.0010(9) -0.0064(2)
Si2z1 -0.00148(20) -0.0008(3)
Al1x2 -0.0006(7) 0.0044(3)
Al1y2 0.0010(9) -0.0064(2)
Al1z2 -0.00148(20) -0.0008(3)
Si3x1 0.0036(3) 0.0007(6)
Si3y1 0.0036(5) -0.0036(5)
Si3z1 -0.0011(2) 0.0012(2)
Al1x3 0.0036(3) 0.0007(6)
Al1y3 0.0036(5) -0.0036(5)
Al1z3 -0.0011(2) 0.0012(2)
Si4x1 -0.0020(6) -0.0039(4)
Si4y1 0.0000(7) -0.00514(17)
Si4z1 -0.0005(2) 0.00151(18)
Al1x4 -0.0020(6) -0.0039(4)
Al1y4 0.0000(7) -0.00514(17)
Al1z4 -0.0005(2) 0.00151(18)
Si5x1 -0.0040(7) 0.0044(6)
Si5y1 0.0049(8) -0.0062(7)
Si5z1 0.00229(18) 0.0004(4)
Al1x5 -0.0040(7) 0.0044(6)
Al1y5 0.0049(8) -0.0062(7)
Al1z5 0.00229(18) 0.0004(4)
Si6x1 -0.0004(7) 0.0052(3)
Si6y1 0.0029(11) -0.0081(4)
Si6z1 -0.0014(3) -0.0021(2)
Al1x6 -0.0004(7) 0.0052(3)
Al1y6 0.0029(11) -0.0081(4)
Al1z6 -0.0014(3) -0.0021(2)
Si7x1 -0.0036(5) 0.0027(6)
Si7y1 0.0042(6) -0.0045(6)
Si7z1 0.0009(2) 0.0007(2)
Al1x7 -0.0036(5) 0.0027(6)
Al1y7 0.0042(6) -0.0045(6)
Al1z7 0.0009(2) 0.0007(2)
Si8x1 0.0009(8) -0.0056(3)
Si8y1 0.0030(9) -0.0066(4)
Si8z1 0.0015(3) 0.0018(3)
Al1x8 0.0009(8) -0.0056(3)
Al1y8 0.0030(9) -0.0066(4)
Al1z8 0.0015(3) 0.0018(3)
O1x1 0.0029(12) 0.0068(9)
O1y1 0.0032(11) -0.0075(6)
O1z1 0.0010(4) 0.0009(4)
O2x1 0.0056(16) -0.0089(13)
O2y1 0.0010(15) -0.0105(5)
O2z1 -0.0006(7) 0.0056(4)
O3x1 0.0008(16) -0.0100(9)
O3y1 -0.0012(5) 0.0007(5)
O3z1 0.0058(5) -0.0001(9)
O4x1 0.0000(10) 0.0048(8)
O4y1 0.0019(10) -0.0066(5)
O4z1 -0.0009(4) 0.0007(4)
O5x1 0.0042(11) 0.0048(11)
O5y1 0.0074(14) -0.0102(11)
O5z1 0.0021(4) -0.0005(5)
O6x1 0.0056(8) 0.0006(11)
O6y1 0.0041(10) -0.0064(7)
O6z1 0.0013(5) 0.0018(5)
O7x1 -0.0015(13) 0.0082(8)
O7y1 0.0075(8) -0.0053(11)
O7z1 0.0027(4) 0.0001(5)
O8x1 0.0096(8) 0.0015(15)
O8y1 -0.0009(9) 0.0061(4)
O8z1 -0.0011(4) 0.0002(4)
O9x1 -0.0033(10) -0.0048(9)
O9y1 -0.0020(7) 0.0041(5)
O9z1 0.0025(4) 0.0011(5)
O10x1 -0.0065(13) 0.0076(12)
O10y1 -0.0007(13) -0.0095(5)
O10z1 -0.0025(7) -0.0039(6)
O11x1 -0.0045(8) 0.0027(10)
O11y1 0.0030(9) -0.0062(6)
O11z1 0.0004(4) 0.0002(4)
O12x1 -0.0045(9) -0.0037(10)
O12y1 0.0023(11) -0.0075(6)
O12z1 -0.0027(4) 0.0009(6)
O13x1 -0.0064(8) -0.0002(12)
O13y1 0.0047(14) -0.0097(8)
O13z1 0.0002(4) -0.0014(4)
O14x1 0.0050(12) -0.0064(10)
O14y1 0.0009(5) 0.0014(5)
O14z1 -0.0041(10) -0.0062(7)
O15x1 -0.0073(8) 0.0013(12)
O15y1 0.0057(10) -0.0067(9)
O15z1 -0.0015(4) -0.0006(4)
O16x1 0.0051(17) -0.0094(10)
O16y1 0.0072(13) -0.0088(10)
O16z1 0.0(15) 0.0032(6)

IV

Chemical data

Formula moiety: Al1.372 Ca0.476 Na0.524 O8 Si2.628 [ Help ]

Structural Formula: Al1.372 Ca0.476 Na0.524 O8 Si2.628 [ Help ]

Formula analytical: Al1.439 Ca0.438 Na0.511 O8 Si2.567 [ Help ]

Structural Formula Sum: Al1.372 Ca0.476 Na0.524 O8 Si2.628 [ Help ]

Formula weight: 269.9 Da [ Help ]

Mineral Name: Andesine [ Help ]

Compound Source: Locality [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2+1/2,-x3,-x4
3 x1,x2,x3+1/2,x4+1/2
4 -x1,-x2+1/2,-x3+1/2,-x4+1/2
5 x1+1/2,x2+1/2,x3,x4+1/2
6 -x1+1/2,-x2,-x3,-x4+1/2
7 x1+1/2,x2+1/2,x3+1/2,x4
8 -x1+1/2,-x2,-x3+1/2,-x4

a: 8.1590(9) Å [ Help ]

b: 12.8579(12) Å [ Help ]

c: 14.1875(19) Å [ Help ]

α: 93.369(9) ° [ Help ]

β: 116.229(12) ° [ Help ]

γ: 89.691(8) ° [ Help ]

Volume: 1332.5(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.070000 0.044000 -0.241000

Z: 8 [ Help ]

Cell determination reflection Nb.: 4618 [ Help ]

θ(min) for cell determination: 3.2110 ° [ Help ]

θ(max) for cell determination: 28.3530 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1.239 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.837 [ Help ]

Maximum transmission factor: 0.948 [ Help ]

Refinement details

Total nb. of reflections: 4628 [ Help ]

Nb. of observed reflections: 2951 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0614 [ Help ]

wR(obs): 0.1396 [ Help ]

R(all): 0.0877 [ Help ]

wR(all): 0.1560 [ Help ]

S(all): 2.22 [ Help ]

S(obs): 2.54 [ Help ]

Nb. of reflections: 4628 [ Help ]

Nb. of parameters: 351 [ Help ]

Number of constraints: 116 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0387 [ Help ]

Δ/σ(mean): 0.0039 [ Help ]

Δρ(max): 3.39 e_Å-3 [ Help ]

Δρ(min): -2.00 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Ca Ca 0.5196(3) 0.02526(16) 0.05231(16) Uani 0.0200(6) 8 0.4327 d ? ? ?
Na Na 0.5177(4) 0.9812(2) 0.0833(2) Uani 0.0200(6) 8 0.5673 d ? ? ?
Si1 Si 0.25320(11) 0.81789(6) 0.11597(6) Uani 0.0110(3) 8 0.7286 d ? ? ?
Na1 Al 0.25320(11) 0.81789(6) 0.11597(6) Uani 0.0110(3) 8 0.2714 d ? ? ?
Si2 Si 0.93210(11) 0.87972(6) 0.17847(6) Uani 0.0106(3) 8 0.7155 d ? ? ?
Na2 Al 0.93210(11) 0.87972(6) 0.17847(6) Uani 0.0106(3) 8 0.2845 d ? ? ?
Si3 Si 0.56340(11) 0.89036(6) 0.34148(7) Uani 0.0107(3) 8 0.778 d ? ? ?
Na3 Al 0.56340(11) 0.89036(6) 0.34148(7) Uani 0.0107(3) 8 0.222 d ? ? ?
Si4 Si 0.24353(11) 0.83471(7) 0.89314(7) Uani 0.0112(3) 8 0.4062 d ? ? ?
Na4 Al 0.24353(11) 0.83471(7) 0.89314(7) Uani 0.0112(3) 8 0.5938 d ? ? ?
O1 O 0.6664(3) 0.00642(15) 0.36062(16) Uani 0.0145(8) 8 1 d ? ? ?
O2 O 0.4394(3) 0.86730(17) 0.21580(17) Uani 0.0208(8) 8 1 d ? ? ?
O3 O 0.2472(3) 0.87066(17) 0.01120(16) Uani 0.0200(9) 8 1 d ? ? ?
O4 O 0.0512(3) 0.89142(16) 0.30762(16) Uani 0.0190(8) 8 1 d ? ? ?
O5 O 0.4377(3) 0.89321(17) 0.40501(17) Uani 0.0191(9) 8 1 d ? ? ?
O6 O 0.2356(3) 0.70602(17) 0.86072(17) Uani 0.0188(8) 8 1 d ? ? ?
O7 O 0.2665(3) 0.68959(17) 0.10897(17) Uani 0.0195(8) 8 1 d ? ? ?
O8 O 0.0669(3) 0.85319(18) 0.12290(19) Uani 0.0249(10) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ca Ca 0.0118(5) 0.0242(9) 0.0200(9) 0.0008(6) 0.0045(6) -0.0073(6)
Na Na 0.0118(5) 0.0242(9) 0.0200(9) 0.0008(6) 0.0045(6) -0.0073(6)
Si1 Si 0.0117(4) 0.0131(4) 0.0082(4) 0.0034(3) 0.0045(3) 0.0007(3)
Na1 Al 0.0117(4) 0.0131(4) 0.0082(4) 0.0034(3) 0.0045(3) 0.0007(3)
Si2 Si 0.0111(4) 0.0100(4) 0.0105(4) 0.0005(3) 0.0044(3) 0.0016(3)
Na2 Al 0.0111(4) 0.0100(4) 0.0105(4) 0.0005(3) 0.0044(3) 0.0016(3)
Si3 Si 0.0110(4) 0.0093(4) 0.0107(4) 0.0003(3) 0.0039(3) 0.0004(3)
Na3 Al 0.0110(4) 0.0093(4) 0.0107(4) 0.0003(3) 0.0039(3) 0.0004(3)
Si4 Si 0.0121(4) 0.0132(4) 0.0090(4) -0.0021(3) 0.0051(3) 0.0011(3)
Na4 Al 0.0121(4) 0.0132(4) 0.0090(4) -0.0021(3) 0.0051(3) 0.0011(3)
O1 O 0.0154(11) 0.0117(10) 0.0149(11) -0.0003(8) 0.0050(9) 0.0027(9)
O2 O 0.0188(11) 0.0211(12) 0.0141(11) 0.0011(9) 0.0001(9) -0.0019(9)
O3 O 0.0271(12) 0.0238(12) 0.0120(11) 0.0018(10) 0.0111(10) 0.0024(10)
O4 O 0.0186(11) 0.0203(12) 0.0133(11) 0.0016(9) 0.0026(9) 0.0022(9)
O5 O 0.0202(11) 0.0190(11) 0.0210(12) -0.0025(9) 0.0119(10) -0.0005(10)
O6 O 0.0177(11) 0.0197(11) 0.0184(12) -0.0032(9) 0.0074(10) 0.0014(10)
O7 O 0.0191(11) 0.0180(11) 0.0165(12) 0.0057(9) 0.0040(10) -0.0024(9)
O8 O 0.0202(12) 0.0259(13) 0.0331(14) 0.0034(10) 0.0164(11) -0.0019(11)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
Ca 0.4327
Na 0.5673

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Cao1 Ca 1
Nao1 Na 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cao1 0.200(3) 0.083(3)
Nao1 -0.177(3) -0.124(3)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Nax1 Na x 1
Nay1 Na y 1
Naz1 Na z 1
Si1x1 Si1 x 1
Si1y1 Si1 y 1
Si1z1 Si1 z 1
Na1x1 Na1 x 1
Na1y1 Na1 y 1
Na1z1 Na1 z 1
Si2x1 Si2 x 1
Si2y1 Si2 y 1
Si2z1 Si2 z 1
Na2x1 Na2 x 1
Na2y1 Na2 y 1
Na2z1 Na2 z 1
Si3x1 Si3 x 1
Si3y1 Si3 y 1
Si3z1 Si3 z 1
Na3x1 Na3 x 1
Na3y1 Na3 y 1
Na3z1 Na3 z 1
Si4x1 Si4 x 1
Si4y1 Si4 y 1
Si4z1 Si4 z 1
Na4x1 Na4 x 1
Na4y1 Na4 y 1
Na4z1 Na4 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O6x1 O6 x 1
O6y1 O6 y 1
O6z1 O6 z 1
O7x1 O7 x 1
O7y1 O7 y 1
O7z1 O7 z 1
O8x1 O8 x 1
O8y1 O8 y 1
O8z1 O8 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0.0005(3) -0.0021(3)
Cay1 0.0066(2) -0.00056(18)
Caz1 -0.0001(2) 0.00013(19)
Nax1 -0.0015(5) -0.0024(4)
Nay1 0.0159(3) 0.0033(3)
Naz1 -0.0040(3) -0.0031(3)
Si1x1 0.00527(15) 0.00167(14)
Si1y1 0.00760(8) 0.00041(8)
Si1z1 -0.00109(9) -0.00208(9)
Na1x1 0.00527(15) 0.00167(14)
Na1y1 0.00760(8) 0.00041(8)
Na1z1 -0.00109(9) -0.00208(9)
Si2x1 0.00406(14) 0.00146(14)
Si2y1 -0.00598(8) -0.00177(8)
Si2z1 -0.00006(9) -0.00144(9)
Na2x1 0.00406(14) 0.00146(14)
Na2y1 -0.00598(8) -0.00177(8)
Na2z1 -0.00006(9) -0.00144(9)
Si3x1 0.00160(14) -0.00350(14)
Si3y1 0.00489(8) -0.00198(8)
Si3z1 -0.00173(9) 0.00039(9)
Na3x1 0.00160(14) -0.00350(14)
Na3y1 0.00489(8) -0.00198(8)
Na3z1 -0.00173(9) 0.00039(9)
Si4x1 -0.00511(15) 0.00199(15)
Si4y1 0.00804(9) -0.00130(9)
Si4z1 0.00108(9) -0.00232(9)
Na4x1 -0.00511(15) 0.00199(15)
Na4y1 0.00804(9) -0.00130(9)
Na4z1 0.00108(9) -0.00232(9)
O1x1 -0.0043(3) -0.0030(3)
O1y1 0.00692(19) 0.00057(18)
O1z1 -0.0009(2) -0.0001(2)
O2x1 0.0017(3) -0.0050(3)
O2y1 0.0077(2) -0.0010(2)
O2z1 -0.0010(2) -0.0022(2)
O3x1 -0.0032(3) 0.0056(4)
O3y1 0.0117(2) 0.0011(2)
O3z1 0.0013(2) 0.0010(2)
O4x1 0.0041(3) 0.0060(3)
O4y1 -0.0085(2) -0.0015(2)
O4z1 0.0006(2) 0.0018(2)
O5x1 0.0037(3) -0.0071(3)
O5y1 -0.00487(19) -0.0010(2)
O5z1 -0.0004(2) 0.0021(2)
O6x1 -0.0086(3) -0.0017(3)
O6y1 0.0081(2) -0.0045(2)
O6z1 0.0016(2) -0.0025(2)
O7x1 0.0108(3) -0.0002(3)
O7y1 0.0105(2) 0.0032(2)
O7z1 -0.0052(2) -0.0017(2)
O8x1 0.0075(3) 0.0027(3)
O8y1 -0.0009(2) 0.0010(2)
O8z1 0.0022(2) -0.0057(2)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Si1U111 Si1 U11 1
Si1U221 Si1 U22 1
Si1U331 Si1 U33 1
Si1U121 Si1 U12 1
Si1U131 Si1 U13 1
Si1U231 Si1 U23 1
Na1U111 Na1 U11 1
Na1U221 Na1 U22 1
Na1U331 Na1 U33 1
Na1U121 Na1 U12 1
Na1U131 Na1 U13 1
Na1U231 Na1 U23 1
Si2U111 Si2 U11 1
Si2U221 Si2 U22 1
Si2U331 Si2 U33 1
Si2U121 Si2 U12 1
Si2U131 Si2 U13 1
Si2U231 Si2 U23 1
Na2U111 Na2 U11 1
Na2U221 Na2 U22 1
Na2U331 Na2 U33 1
Na2U121 Na2 U12 1
Na2U131 Na2 U13 1
Na2U231 Na2 U23 1
Si3U111 Si3 U11 1
Si3U221 Si3 U22 1
Si3U331 Si3 U33 1
Si3U121 Si3 U12 1
Si3U131 Si3 U13 1
Si3U231 Si3 U23 1
Na3U111 Na3 U11 1
Na3U221 Na3 U22 1
Na3U331 Na3 U33 1
Na3U121 Na3 U12 1
Na3U131 Na3 U13 1
Na3U231 Na3 U23 1
Si4U111 Si4 U11 1
Si4U221 Si4 U22 1
Si4U331 Si4 U33 1
Si4U121 Si4 U12 1
Si4U131 Si4 U13 1
Si4U231 Si4 U23 1
Na4U111 Na4 U11 1
Na4U221 Na4 U22 1
Na4U331 Na4 U33 1
Na4U121 Na4 U12 1
Na4U131 Na4 U13 1
Na4U231 Na4 U23 1
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1
O2U111 O2 U11 1
O2U221 O2 U22 1
O2U331 O2 U33 1
O2U121 O2 U12 1
O2U131 O2 U13 1
O2U231 O2 U23 1
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 U23 1
O4U111 O4 U11 1
O4U221 O4 U22 1
O4U331 O4 U33 1
O4U121 O4 U12 1
O4U131 O4 U13 1
O4U231 O4 U23 1
O5U111 O5 U11 1
O5U221 O5 U22 1
O5U331 O5 U33 1
O5U121 O5 U12 1
O5U131 O5 U13 1
O5U231 O5 U23 1
O6U111 O6 U11 1
O6U221 O6 U22 1
O6U331 O6 U33 1
O6U121 O6 U12 1
O6U131 O6 U13 1
O6U231 O6 U23 1
O7U111 O7 U11 1
O7U221 O7 U22 1
O7U331 O7 U33 1
O7U121 O7 U12 1
O7U131 O7 U13 1
O7U231 O7 U23 1
O8U111 O8 U11 1
O8U221 O8 U22 1
O8U331 O8 U33 1
O8U121 O8 U12 1
O8U131 O8 U13 1
O8U231 O8 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Si1U111 0.0004(6) -0.0014(6)
Si1U221 0.0006(6) -0.0006(6)
Si1U331 -0.0006(6) -0.0008(6)
Si1U121 0.0006(5) 0.0002(5)
Si1U131 0.0005(5) -0.0005(5)
Si1U231 -0.0001(5) 0.0001(5)
Na1U111 0.0004(6) -0.0014(6)
Na1U221 0.0006(6) -0.0006(6)
Na1U331 -0.0006(6) -0.0008(6)
Na1U121 0.0006(5) 0.0002(5)
Na1U131 0.0005(5) -0.0005(5)
Na1U231 -0.0001(5) 0.0001(5)
Si2U111 0.0001(6) 0.0018(6)
Si2U221 -0.0012(5) 0.0026(5)
Si2U331 0.0003(6) 0.0016(6)
Si2U121 0.0001(4) -0.0010(4)
Si2U131 -0.0004(5) 0.0010(5)
Si2U231 0.0003(4) -0.0002(5)
Na2U111 0.0001(6) 0.0018(6)
Na2U221 -0.0012(5) 0.0026(5)
Na2U331 0.0003(6) 0.0016(6)
Na2U121 0.0001(4) -0.0010(4)
Na2U131 -0.0004(5) 0.0010(5)
Na2U231 0.0003(4) -0.0002(5)
Si3U111 -0.0008(5) 0.0012(6)
Si3U221 0.0000(5) 0.0013(5)
Si3U331 -0.0005(6) -0.0001(6)
Si3U121 0.0003(4) 0.0006(4)
Si3U131 -0.0010(5) 0.0006(5)
Si3U231 0.0008(4) 0.0015(5)
Na3U111 -0.0008(5) 0.0012(6)
Na3U221 0.0000(5) 0.0013(5)
Na3U331 -0.0005(6) -0.0001(6)
Na3U121 0.0003(4) 0.0006(4)
Na3U131 -0.0010(5) 0.0006(5)
Na3U231 0.0008(4) 0.0015(5)
Si4U111 0.0003(6) 0.0015(6)
Si4U221 -0.0013(6) 0.0005(6)
Si4U331 0.0009(6) 0.0025(6)
Si4U121 0.0008(5) 0.0017(5)
Si4U131 0.0001(5) 0.0004(5)
Si4U231 0.0005(5) 0.0014(5)
Na4U111 0.0003(6) 0.0015(6)
Na4U221 -0.0013(6) 0.0005(6)
Na4U331 0.0009(6) 0.0025(6)
Na4U121 0.0008(5) 0.0017(5)
Na4U131 0.0001(5) 0.0004(5)
Na4U231 0.0005(5) 0.0014(5)
O1U111 0.0024(14) -0.0008(15)
O1U221 -0.0018(14) -0.0002(14)
O1U331 0.0010(15) -0.0010(15)
O1U121 0.0012(11) 0.0029(12)
O1U131 0.0001(13) -0.0011(13)
O1U231 0.0006(12) 0.0034(12)
O2U111 0.0018(15) -0.0017(15)
O2U221 -0.0002(16) 0.0032(16)
O2U331 -0.0001(16) -0.0013(16)
O2U121 0.0002(13) -0.0001(13)
O2U131 -0.0009(13) -0.0020(13)
O2U231 0.0006(13) 0.0030(13)
O3U111 0.0087(17) 0.0029(17)
O3U221 0.0017(17) 0.0037(17)
O3U331 -0.0016(15) 0.0011(16)
O3U121 -0.0002(13) 0.0050(13)
O3U131 0.0004(14) 0.0008(14)
O3U231 -0.0015(13) 0.0019(13)
O4U111 0.0004(15) -0.0001(15)
O4U221 0.0006(16) 0.0011(16)
O4U331 0.0017(15) 0.0018(16)
O4U121 -0.0010(13) -0.0018(13)
O4U131 0.0012(13) -0.0001(14)
O4U231 0.0023(13) 0.0001(13)
O5U111 -0.0039(16) -0.0005(16)
O5U221 0.0012(15) 0.0015(15)
O5U331 -0.0016(16) -0.0007(17)
O5U121 0.0007(12) -0.0026(13)
O5U131 -0.0034(14) -0.0014(14)
O5U231 0.0007(13) -0.0025(13)
O6U111 0.0002(15) -0.0006(15)
O6U221 -0.0048(16) -0.0040(16)
O6U331 -0.0013(17) -0.0031(16)
O6U121 0.0002(12) 0.0000(13)
O6U131 -0.0003(14) -0.0042(13)
O6U231 -0.0021(13) 0.0005(13)
O7U111 0.0014(16) 0.0072(16)
O7U221 0.0029(16) -0.0037(16)
O7U331 0.0011(16) -0.0016(17)
O7U121 0.0033(13) 0.0002(13)
O7U131 -0.0016(14) 0.0006(14)
O7U231 0.0009(13) -0.0008(13)
O8U111 0.0018(16) -0.0032(16)
O8U221 0.0053(17) 0.0036(17)
O8U331 0.009(2) -0.001(2)
O8U121 -0.0006(13) 0.0027(13)
O8U131 0.0061(15) -0.0033(15)
O8U231 -0.0027(15) 0.0005(15)

V

Chemical data

Formula moiety: Al1.403 Ca0.433 Na0.567 O8 Si2.597 [ Help ]

Structural Formula: Al1.403 Ca0.433 Na0.567 O8 Si2.597 [ Help ]

Formula analytical: Al1.439 Ca0.438 Na0.511 K0.052 O8 Si2.567 [ Help ]

Structural Formula Sum: Al1.403 Ca0.442 Na0.558 O8 Si2.597 [ Help ]

Formula weight: 269.2 Da [ Help ]

Mineral Name: Andesine [ Help ]

Compound Source: Locality [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: X1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 x1,x2,x3+1/2,x4+1/2
3 x1+1/2,x2+1/2,x3,x4+1/2
4 x1+1/2,x2+1/2,x3+1/2,x4

a: 8.1590(9) Å [ Help ]

b: 12.8579(12) Å [ Help ]

c: 14.1875(19) Å [ Help ]

α: 93.369(9) ° [ Help ]

β: 116.229(12) ° [ Help ]

γ: 89.691(8) ° [ Help ]

Volume: 1332.5(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.070000 0.044000 -0.241000

Z: 8 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1.207 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.837 [ Help ]

Maximum transmission factor: 0.948 [ Help ]

Refinement details

Total nb. of reflections: 8560 [ Help ]

Nb. of observed reflections: 4756 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0485 [ Help ]

wR(obs): 0.1064 [ Help ]

R(all): 0.0789 [ Help ]

wR(all): 0.1306 [ Help ]

S(all): 1.55 [ Help ]

S(obs): 1.72 [ Help ]

Nb. of reflections: 8560 [ Help ]

Nb. of parameters: 400 [ Help ]

Number of constraints: 155 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0463 [ Help ]

Δ/σ(mean): 0.0101 [ Help ]

Δρ(max): 1.77 e_Å-3 [ Help ]

Δρ(min): -1.06 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 3932 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.40(13) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Ca1 Ca 0.5370(2) 0.99007(19) 0.06202(18) Uani 0.0608(11) 4 0.4241 d ? ? ?
Na1 Na 0.5370(2) 0.99007(19) 0.06202(18) Uani 0.0608(11) 4 0.5759 d ? ? ?
Ca21 Ca 0.9989(4) 1.0253(3) 0.9030(3) Uani 0.0180(8) 4 0.2295(18) d ? ? ?
Ca22 Ca 1.0057(9) 0.9669(5) 0.9337(6) Uani 0.0180(8) 4 0.2295(18) d ? ? ?
Na2 Na 0.9916(9) 0.9610(5) 0.9436(5) Uani 0.0180(8) 4 0.541(4) d ? ? ?
Si1 Si 0.7736(2) 0.31027(13) 0.10719(14) Uani 0.0101(7) 4 0.6299 d ? ? ?
Al1 Al 0.7736(2) 0.31027(13) 0.10719(14) Uani 0.0101(7) 4 0.3701 d ? ? ?
Si2 Si 0.0875(2) 0.61317(13) 0.31240(15) Uani 0.0119(6) 4 0.722 d ? ? ?
Al2 Al 0.0875(2) 0.61317(13) 0.31240(15) Uani 0.0119(6) 4 0.278 d ? ? ?
Si3 Si 0.9570(3) 0.10232(13) 0.14972(15) Uani 0.0115(6) 4 0.8668 d ? ? ?
Al3 Al 0.9570(3) 0.10232(13) 0.14972(15) Uani 0.0115(6) 4 0.1332 d ? ? ?
Si4 Si 0.0838(3) 0.38321(13) 0.33272(15) Uani 0.0111(6) 4 0.6711 d ? ? ?
Al4 Al 0.0838(3) 0.38321(13) 0.33272(15) Uani 0.0111(6) 4 0.3289 d ? ? ?
Si5 Si 0.7764(3) 0.65875(13) 0.09785(14) Uani 0.0123(7) 4 0.4671 d ? ? ?
Al5 Al 0.7764(3) 0.65875(13) 0.09785(14) Uani 0.0123(7) 4 0.5329 d ? ? ?
Si6 Si 0.7633(2) 0.32819(13) 0.88396(15) Uani 0.0122(7) 4 0.3438 d ? ? ?
Al6 Al 0.7633(2) 0.32819(13) 0.88396(15) Uani 0.0122(7) 4 0.6562 d ? ? ?
Si7 Si 0.9514(3) 0.87256(13) 0.16942(14) Uani 0.0113(7) 4 0.6859 d ? ? ?
Al7 Al 0.9514(3) 0.87256(13) 0.16942(14) Uani 0.0113(7) 4 0.3142 d ? ? ?
Si8 Si 0.2674(3) 0.17442(13) 0.37532(15) Uani 0.0142(7) 4 0.8076 d ? ? ?
Al8 Al 0.2674(3) 0.17442(13) 0.37532(15) Uani 0.0142(7) 4 0.1924 d ? ? ?
O1 O 0.9716(7) 0.6005(4) 0.1847(4) Uani 0.0168(18) 4 1 d ? ? ?
O2 O 0.2531(7) 0.3017(3) 0.3815(4) Uani 0.023(2) 4 1 d ? ? ?
O3 O 0.4532(8) 0.1407(4) 0.3692(5) Uani 0.026(2) 4 1 d ? ? ?
O4 O 0.8524(7) 0.9857(3) 0.1312(4) Uani 0.0151(18) 4 1 d ? ? ?
O5 O 0.7662(8) 0.3641(4) 0.0010(4) Uani 0.023(2) 4 1 d ? ? ?
O6 O 0.0800(7) 0.1248(4) 0.2758(4) Uani 0.0207(19) 4 1 d ? ? ?
O7 O 0.7828(7) 0.7843(3) 0.1296(4) Uani 0.0172(19) 4 1 d ? ? ?
O8 O 0.0785(7) 0.0979(3) 0.0833(4) Uani 0.019(2) 4 1 d ? ? ?
O9 O 0.9541(7) 0.3844(3) 0.3932(4) Uani 0.0201(19) 4 1 d ? ? ?
O10 O 0.7536(7) 0.1960(4) 0.8509(4) Uani 0.021(2) 4 1 d ? ? ?
O11 O 0.1860(7) 0.4985(3) 0.3528(4) Uani 0.0160(18) 4 1 d ? ? ?
O12 O 0.9584(7) 0.3600(4) 0.2069(4) Uani 0.024(2) 4 1 d ? ? ?
O13 O 0.2720(7) 0.1227(4) 0.4782(4) Uani 0.0199(19) 4 1 d ? ? ?
O14 O 0.5879(8) 0.3469(4) 0.1150(5) Uani 0.025(2) 4 1 d ? ? ?
O15 O 0.0745(7) 0.8830(4) 0.2999(4) Uani 0.023(2) 4 1 d ? ? ?
O16 O 0.7859(7) 0.1804(4) 0.0999(4) Uani 0.0181(18) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ca1 Ca 0.0103(11) 0.0975(19) 0.0563(15) -0.0027(10) 0.0057(10) -0.0589(14)
Na1 Na 0.0103(11) 0.0975(19) 0.0563(15) -0.0027(10) 0.0057(10) -0.0589(14)
Ca21 Ca 0.0103(13) 0.0214(9) 0.0211(12) -0.0005(8) 0.0071(8) -0.0086(8)
Ca22 Ca 0.0103(13) 0.0214(9) 0.0211(12) -0.0005(8) 0.0071(8) -0.0086(8)
Na2 Na 0.0103(13) 0.0214(9) 0.0211(12) -0.0005(8) 0.0071(8) -0.0086(8)
Si1 Si 0.0085(10) 0.0142(8) 0.0071(8) 0.0048(6) 0.0029(8) 0.0017(7)
Al1 Al 0.0085(10) 0.0142(8) 0.0071(8) 0.0048(6) 0.0029(8) 0.0017(7)
Si2 Si 0.0094(9) 0.0125(8) 0.0129(9) 0.0020(6) 0.0042(7) 0.0015(7)
Al2 Al 0.0094(9) 0.0125(8) 0.0129(9) 0.0020(6) 0.0042(7) 0.0015(7)
Si3 Si 0.0109(9) 0.0100(7) 0.0127(9) 0.0007(6) 0.0046(7) 0.0000(7)
Al3 Al 0.0109(9) 0.0100(7) 0.0127(9) 0.0007(6) 0.0046(7) 0.0000(7)
Si4 Si 0.0129(9) 0.0107(7) 0.0096(8) 0.0004(6) 0.0047(7) 0.0007(7)
Al4 Al 0.0129(9) 0.0107(7) 0.0096(8) 0.0004(6) 0.0047(7) 0.0007(7)
Si5 Si 0.0153(10) 0.0127(8) 0.0093(8) -0.0023(6) 0.0059(8) -0.0007(7)
Al5 Al 0.0153(10) 0.0127(8) 0.0093(8) -0.0023(6) 0.0059(8) -0.0007(7)
Si6 Si 0.0097(10) 0.0162(8) 0.0109(8) -0.0019(7) 0.0048(7) 0.0018(7)
Al6 Al 0.0097(10) 0.0162(8) 0.0109(8) -0.0019(7) 0.0048(7) 0.0018(7)
Si7 Si 0.0146(10) 0.0114(8) 0.0086(9) -0.0016(6) 0.0056(8) 0.0014(7)
Al7 Al 0.0146(10) 0.0114(8) 0.0086(9) -0.0016(6) 0.0056(8) 0.0014(7)
Si8 Si 0.0157(11) 0.0154(8) 0.0120(9) 0.0021(7) 0.0069(8) -0.0013(7)
Al8 Al 0.0157(11) 0.0154(8) 0.0120(9) 0.0021(7) 0.0069(8) -0.0013(7)
O1 O 0.019(3) 0.014(2) 0.013(2) 0.0015(18) 0.003(2) 0.0013(19)
O2 O 0.026(3) 0.014(2) 0.024(3) 0.0110(19) 0.006(2) 0.000(2)
O3 O 0.020(3) 0.029(2) 0.028(3) 0.002(2) 0.011(3) -0.003(2)
O4 O 0.023(3) 0.0144(19) 0.012(2) 0.0026(17) 0.011(2) 0.0058(19)
O5 O 0.034(3) 0.020(2) 0.019(2) 0.005(2) 0.016(2) 0.002(2)
O6 O 0.023(3) 0.016(2) 0.014(2) 0.0104(19) 0.000(2) 0.000(2)
O7 O 0.020(3) 0.015(2) 0.017(2) -0.0086(18) 0.008(2) -0.0046(19)
O8 O 0.028(3) 0.019(2) 0.015(2) -0.0053(19) 0.014(2) -0.0055(19)
O9 O 0.012(2) 0.021(2) 0.027(3) -0.0023(18) 0.010(2) 0.002(2)
O10 O 0.016(3) 0.026(2) 0.021(3) 0.0010(19) 0.007(2) 0.006(2)
O11 O 0.012(2) 0.0125(19) 0.018(3) -0.0061(17) 0.002(2) -0.0003(19)
O12 O 0.014(3) 0.031(2) 0.018(3) -0.009(2) -0.001(2) -0.007(2)
O13 O 0.022(3) 0.027(2) 0.011(2) -0.0026(19) 0.007(2) 0.002(2)
O14 O 0.021(3) 0.026(2) 0.038(4) 0.0019(19) 0.023(3) -0.001(2)
O15 O 0.017(3) 0.029(2) 0.015(3) 0.000(2) 0.001(2) 0.002(2)
O16 O 0.013(3) 0.024(2) 0.013(2) 0.0026(18) 0.002(2) -0.002(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
? ? ? ?

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
Ca1 0.4241
Na1 0.5759

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Ca1o1 Ca1 1
Na1o1 Na1 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1o1 -0.150(7) 0.004(7)
Na1o1 0.150(7) -0.004(7)

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
Ca21 0.3 0.5
Ca22 0.8 0.5

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Na1x1 Na1 x 1
Na1y1 Na1 y 1
Na1z1 Na1 z 1
Na2x1 Na2 x 1
Na2y1 Na2 y 1
Na2z1 Na2 z 1
Si1x1 Si1 x 1
Si1y1 Si1 y 1
Si1z1 Si1 z 1
Al1x1 Al1 x 1
Al1y1 Al1 y 1
Al1z1 Al1 z 1
Si2x1 Si2 x 1
Si2y1 Si2 y 1
Si2z1 Si2 z 1
Al2x1 Al2 x 1
Al2y1 Al2 y 1
Al2z1 Al2 z 1
Si3x1 Si3 x 1
Si3y1 Si3 y 1
Si3z1 Si3 z 1
Al3x1 Al3 x 1
Al3y1 Al3 y 1
Al3z1 Al3 z 1
Si4x1 Si4 x 1
Si4y1 Si4 y 1
Si4z1 Si4 z 1
Al4x1 Al4 x 1
Al4y1 Al4 y 1
Al4z1 Al4 z 1
Si5x1 Si5 x 1
Si5y1 Si5 y 1
Si5z1 Si5 z 1
Al5x1 Al5 x 1
Al5y1 Al5 y 1
Al5z1 Al5 z 1
Si6x1 Si6 x 1
Si6y1 Si6 y 1
Si6z1 Si6 z 1
Al6x1 Al6 x 1
Al6y1 Al6 y 1
Al6z1 Al6 z 1
Si7x1 Si7 x 1
Si7y1 Si7 y 1
Si7z1 Si7 z 1
Al7x1 Al7 x 1
Al7y1 Al7 y 1
Al7z1 Al7 z 1
Si8x1 Si8 x 1
Si8y1 Si8 y 1
Si8z1 Si8 z 1
Al8x1 Al8 x 1
Al8y1 Al8 y 1
Al8z1 Al8 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O6x1 O6 x 1
O6y1 O6 y 1
O6z1 O6 z 1
O7x1 O7 x 1
O7y1 O7 y 1
O7z1 O7 z 1
O8x1 O8 x 1
O8y1 O8 y 1
O8z1 O8 z 1
O9x1 O9 x 1
O9y1 O9 y 1
O9z1 O9 z 1
O10x1 O10 x 1
O10y1 O10 y 1
O10z1 O10 z 1
O11x1 O11 x 1
O11y1 O11 y 1
O11z1 O11 z 1
O12x1 O12 x 1
O12y1 O12 y 1
O12z1 O12 z 1
O13x1 O13 x 1
O13y1 O13 y 1
O13z1 O13 z 1
O14x1 O14 x 1
O14y1 O14 y 1
O14z1 O14 z 1
O15x1 O15 x 1
O15y1 O15 y 1
O15z1 O15 z 1
O16x1 O16 x 1
O16y1 O16 y 1
O16z1 O16 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0.0021 0.0013(3)
Ca1y1 -0.0182(3) 0.0133(2)
Ca1z1 0.0109(2) -0.0033(2)
Na1x1 0.0021 0.0013(3)
Na1y1 -0.0182(3) 0.0133(2)
Na1z1 0.0109(2) -0.0033(2)
Na2x1 -0.0041(6) 0.0029(9)
Na2y1 -0.0022(3) -0.0013(6)
Na2z1 0.0003(3) 0.0016(6)
Si1x1 0.0043(3) -0.0040(3)
Si1y1 0.00496(19) -0.00646(18)
Si1z1 -0.00244(16) -0.00085(16)
Al1x1 0.0043(3) -0.0040(3)
Al1y1 0.00496(19) -0.00646(18)
Al1z1 -0.00244(16) -0.00085(16)
Si2x1 -0.0011(3) 0.0046(3)
Si2y1 0.00201(18) -0.00592(17)
Si2z1 -0.00126(16) -0.00109(16)
Al2x1 -0.0011(3) 0.0046(3)
Al2y1 0.00201(18) -0.00592(17)
Al2z1 -0.00126(16) -0.00109(16)
Si3x1 0.0037(3) 0.0009(3)
Si3y1 0.00437(18) -0.00317(17)
Si3z1 -0.00123(16) 0.00097(16)
Al3x1 0.0037(3) 0.0009(3)
Al3y1 0.00437(18) -0.00317(17)
Al3z1 -0.00123(16) 0.00097(16)
Si4x1 -0.0016(3) -0.0037(3)
Si4y1 0.00069(18) -0.00471(17)
Si4z1 -0.00085(16) 0.00142(16)
Al4x1 -0.0016(3) -0.0037(3)
Al4y1 0.00069(18) -0.00471(17)
Al4z1 -0.00085(16) 0.00142(16)
Si5x1 -0.0046(3) 0.0030(3)
Si5y1 0.00581(19) -0.00569(19)
Si5z1 0.00214(16) 0.00061(17)
Al5x1 -0.0046(3) 0.0030(3)
Al5y1 0.00581(19) -0.00569(19)
Al5z1 0.00214(16) 0.00061(17)
Si6x1 -0.0018(3) 0.0053(3)
Si6y1 0.0038(2) -0.00731(19)
Si6z1 -0.00124(17) -0.00233(16)
Al6x1 -0.0018(3) 0.0053(3)
Al6y1 0.0038(2) -0.00731(19)
Al6z1 -0.00124(17) -0.00233(16)
Si7x1 -0.0035(3) 0.0021(3)
Si7y1 0.00513(18) -0.00378(18)
Si7z1 0.00082(16) 0.00087(15)
Al7x1 -0.0035(3) 0.0021(3)
Al7y1 0.00513(18) -0.00378(18)
Al7z1 0.00082(16) 0.00087(15)
Si8x1 0.0013(3) -0.0057(3)
Si8y1 0.00353(19) -0.00642(18)
Si8z1 0.00080(17) 0.00201(16)
Al8x1 0.0013(3) -0.0057(3)
Al8y1 0.00353(19) -0.00642(18)
Al8z1 0.00080(17) 0.00201(16)
O1x1 0.0020(7) 0.0067(7)
O1y1 0.0050(4) -0.0076(4)
O1z1 0.0012(4) 0.0009(4)
O2x1 0.0081(8) -0.0073(8)
O2y1 0.0040(5) -0.0105(4)
O2z1 -0.0014(4) 0.0054(4)
O3x1 0.0025(8) -0.0087(8)
O3y1 -0.0012(5) 0.0012(5)
O3z1 0.0056(4) 0.0015(5)
O4x1 -0.0011(8) 0.0051(7)
O4y1 0.0036(4) -0.0058(4)
O4z1 -0.0013(4) 0.0003(4)
O5x1 0.0032(8) 0.0046(8)
O5y1 0.0086(5) -0.0083(4)
O5z1 0.0020(4) -0.0004(4)
O6x1 0.0049(8) 0.0020(8)
O6y1 0.0043(4) -0.0049(4)
O6z1 0.0007(4) 0.0016(4)
O7x1 -0.0027(7) 0.0096(7)
O7y1 0.0083(4) -0.0037(4)
O7z1 0.0024(4) 0.0009(4)
O8x1 0.0095(7) 0.0028(8)
O8y1 -0.0020(4) 0.0053(4)
O8z1 -0.0013(4) -0.0002(4)
O9x1 -0.0025(7) -0.0052(7)
O9y1 -0.0032(4) 0.0038(4)
O9z1 0.0021(4) 0.0013(4)
O10x1 -0.0056(8) 0.0060(7)
O10y1 0.0012(5) -0.0096(5)
O10z1 -0.0014(4) -0.0046(4)
O11x1 -0.0045(7) 0.0014(7)
O11y1 0.0045(4) -0.0052(4)
O11z1 0.0001(4) -0.0001(4)
O12x1 -0.0037(8) -0.0047(7)
O12y1 0.0039(5) -0.0080(5)
O12z1 -0.0033(4) 0.0003(4)
O13x1 -0.0071(7) -0.0014(8)
O13y1 0.0065(5) -0.0094(5)
O13z1 0.0001(4) -0.0013(4)
O14x1 0.0072(8) -0.0057(8)
O14y1 0.0013(5) 0.0015(5)
O14z1 -0.0023(5) -0.0070(5)
O15x1 -0.0078(7) 0.0004(7)
O15y1 0.0063(5) -0.0048(5)
O15z1 -0.0015(4) -0.0005(4)
O16x1 0.0073(7) -0.0077(8)
O16y1 0.0086(5) -0.0062(5)
O16z1 -0.0040(4) 0.0028(4)