The incommensurately modulated structures of volcanic plagioclase: displacement, ordering and phase transition
Authors:Jin, Shiyun; Xu, Huifang; Wang, Xiaoping; Zhang, Dongzhou; Jacobs, Ryan; Morgan, Dane
Journal:Acta Crystallographica Section B 75 643-656 (2019)
DOI:https://doi.org/10.1107/S2052520619006243
B-IncStrDB ID: 14992E63t3B Entry date: 2019-05-26 Last revision: 2021-12-12
Hogarth_Range
Chemical data
Mineral Name: andesine [ Help ]
Formula analytical: An48 Ab49 Or3 [ Help ]
Structural Formula Sum: Ca0.48 Na0.52 Al1.48 Si2.52 O8 [ Help ]
Formula weight: 269.9 Da [ Help ]
Compound Source: Hogarth Range, Australia [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): C-1 [ Help ]
Space group name (Hall): -C [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ 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: 8.15940(10) Å [ Help ]
b: 12.86390(10) Å [ Help ]
c: 7.10380(10) Å [ Help ]
α: 93.5384(6) ° [ Help ]
β: 116.2056(9) ° [ Help ]
γ: 90.2802(13) ° [ Help ]
Volume: 667.282(14) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 100 K [ Help ]
Refinement details
Total nb. of reflections: 2033 [ Help ]
Nb. of observed reflections: 1922 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0284 [ Help ]
wR(obs): 0.1052 [ Help ]
R(all): 0.0296 [ Help ]
wR(all): 0.1062 [ Help ]
S(all): 2.31 [ Help ]
S(obs): 2.35 [ Help ]
Nb. of reflections: 2033 [ Help ]
Nb. of parameters: 127 [ Help ]
Number of constraints: 59 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.0121 [ Help ]
Δ/σ(mean): 0.0015 [ Help ]
Δρ(max): 0.59 e_Å-3 [ Help ]
Δρ(min): -0.71 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.27123(10) | 0.02918(8) | 0.09870(13) | Uani | 0.0185(3) | 4 | 0.33 | d | ? | ? | ? |
| M2na | Na | 0.27123(10) | 0.02918(8) | 0.09870(13) | Uani | 0.0185(3) | 4 | 0.23 | d | ? | ? | ? |
| M1ca | Ca | 0.26661(16) | -0.01748(14) | 0.1680(2) | Uani | 0.0223(5) | 4 | 0.15 | d | ? | ? | ? |
| M1na | Na | 0.26661(16) | -0.01748(14) | 0.1680(2) | Uani | 0.0223(5) | 4 | 0.29 | d | ? | ? | ? |
| T1osi | Si | 0.49344(6) | 0.33650(3) | -0.21446(6) | Uani | 0.00852(16) | 4 | 0.4847 | d | ? | ? | ? |
| T1msi | Si | 0.50296(6) | 0.31629(3) | 0.23100(6) | Uani | 0.00872(16) | 4 | 0.6699 | d | ? | ? | ? |
| T2osi | Si | 0.68547(5) | 0.10859(3) | 0.31715(6) | Uani | 0.00859(16) | 4 | 0.6903 | d | ? | ? | ? |
| T2msi | Si | 0.18102(5) | 0.37873(3) | 0.35686(6) | Uani | 0.00815(16) | 4 | 0.6751 | d | ? | ? | ? |
| T1oal | Al | 0.49344(6) | 0.33650(3) | -0.21446(6) | Uani | 0.00852(16) | 4 | 0.5153 | d | ? | ? | ? |
| T1mal | Al | 0.50296(6) | 0.31629(3) | 0.23100(6) | Uani | 0.00872(16) | 4 | 0.3301 | d | ? | ? | ? |
| T2oal | Al | 0.68547(5) | 0.10859(3) | 0.31715(6) | Uani | 0.00859(16) | 4 | 0.3097 | d | ? | ? | ? |
| T2mal | Al | 0.18102(5) | 0.37873(3) | 0.35686(6) | Uani | 0.00815(16) | 4 | 0.3249 | d | ? | ? | ? |
| Oa1 | O | 0.49637(17) | 0.37034(10) | 0.02002(17) | Uani | 0.0185(4) | 4 | 1 | d | ? | ? | ? |
| Oa2 | O | 0.58093(15) | -0.00858(8) | 0.27825(16) | Uani | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Obo | O | 0.81378(16) | 0.10404(9) | 0.19008(19) | Uani | 0.0169(4) | 4 | 1 | d | ? | ? | ? |
| Obm | O | 0.31581(17) | 0.35215(10) | 0.2444(2) | Uani | 0.0216(5) | 4 | 1 | d | ? | ? | ? |
| Oco | O | 0.48646(16) | 0.20973(10) | -0.28124(17) | Uani | 0.0160(4) | 4 | 1 | d | ? | ? | ? |
| Ocm | O | 0.51306(16) | 0.18721(10) | 0.21315(17) | Uani | 0.0176(4) | 4 | 1 | d | ? | ? | ? |
| Odo | O | 0.30162(15) | 0.39225(9) | 0.61585(17) | Uani | 0.0156(4) | 4 | 1 | d | ? | ? | ? |
| Odm | O | 0.69033(17) | 0.36625(10) | 0.43125(18) | Uani | 0.0188(4) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.0103(4) | 0.0235(4) | 0.0149(4) | 0.0041(3) | 0.0006(3) | -0.0096(3) |
| M2na | Na | 0.0103(4) | 0.0235(4) | 0.0149(4) | 0.0041(3) | 0.0006(3) | -0.0096(3) |
| M1ca | Ca | 0.0088(5) | 0.0442(9) | 0.0122(5) | -0.0085(5) | 0.0054(4) | -0.0150(6) |
| M1na | Na | 0.0088(5) | 0.0442(9) | 0.0122(5) | -0.0085(5) | 0.0054(4) | -0.0150(6) |
| T1osi | Si | 0.0099(2) | 0.0089(2) | 0.0057(2) | -0.00236(15) | 0.00249(16) | 0.00110(15) |
| T1msi | Si | 0.0102(2) | 0.0098(2) | 0.0051(2) | 0.00296(15) | 0.00242(15) | 0.00093(15) |
| T2osi | Si | 0.0097(2) | 0.0063(2) | 0.0082(2) | 0.00022(15) | 0.00252(16) | 0.00049(15) |
| T2msi | Si | 0.0092(2) | 0.0066(2) | 0.0074(2) | -0.00035(15) | 0.00248(16) | 0.00129(15) |
| T1oal | Al | 0.0099(2) | 0.0089(2) | 0.0057(2) | -0.00236(15) | 0.00249(16) | 0.00110(15) |
| T1mal | Al | 0.0102(2) | 0.0098(2) | 0.0051(2) | 0.00296(15) | 0.00242(15) | 0.00093(15) |
| T2oal | Al | 0.0097(2) | 0.0063(2) | 0.0082(2) | 0.00022(15) | 0.00252(16) | 0.00049(15) |
| T2mal | Al | 0.0092(2) | 0.0066(2) | 0.0074(2) | -0.00035(15) | 0.00248(16) | 0.00129(15) |
| Oa1 | O | 0.0272(7) | 0.0209(6) | 0.0104(5) | 0.0026(5) | 0.0106(5) | 0.0040(4) |
| Oa2 | O | 0.0146(5) | 0.0101(5) | 0.0115(5) | -0.0006(4) | 0.0044(4) | 0.0023(4) |
| Obo | O | 0.0199(6) | 0.0128(5) | 0.0201(6) | -0.0003(4) | 0.0108(5) | 0.0007(4) |
| Obm | O | 0.0184(6) | 0.0189(6) | 0.0296(7) | 0.0000(5) | 0.0133(5) | -0.0042(5) |
| Oco | O | 0.0167(5) | 0.0170(6) | 0.0134(5) | -0.0037(4) | 0.0058(4) | 0.0028(4) |
| Ocm | O | 0.0168(6) | 0.0186(6) | 0.0120(5) | 0.0052(4) | 0.0018(4) | -0.0025(4) |
| Odo | O | 0.0168(6) | 0.0138(5) | 0.0106(5) | -0.0007(4) | 0.0008(4) | 0.0018(4) |
| Odm | O | 0.0170(6) | 0.0166(6) | 0.0143(5) | 0.0021(4) | -0.0003(4) | -0.0020(4) |
Hogarth_Range_annealed
Chemical data
Mineral Name: andesine [ Help ]
Formula analytical: An48 Ab49 Or3 [ Help ]
Structural Formula Sum: Ca0.48 Na0.52 Al1.48 Si2.52 O8 [ Help ]
Formula weight: 269.9 Da [ Help ]
Compound Source: Hogarth Range, Australia [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): C-1 [ Help ]
Space group name (Hall): -C [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ 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: 8.1627(3) Å [ Help ]
b: 12.8630(2) Å [ Help ]
c: 7.1003(2) Å [ Help ]
α: 93.5393(13) ° [ Help ]
β: 116.1501(18) ° [ Help ]
γ: 90.385(3) ° [ Help ]
Volume: 667.45(3) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 100 K [ Help ]
Refinement details
Total nb. of reflections: 2020 [ Help ]
Nb. of observed reflections: 1960 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0241 [ Help ]
wR(obs): 0.1071 [ Help ]
R(all): 0.0246 [ Help ]
wR(all): 0.1083 [ Help ]
S(all): 2.36 [ Help ]
S(obs): 2.37 [ Help ]
Nb. of reflections: 2020 [ Help ]
Nb. of parameters: 127 [ Help ]
Number of constraints: 59 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.0105 [ Help ]
Δ/σ(mean): 0.0017 [ Help ]
Δρ(max): 0.55 e_Å-3 [ Help ]
Δρ(min): -0.60 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.27230(9) | 0.02991(6) | 0.09746(12) | Uani | 0.0198(3) | 4 | 0.33 | d | ? | ? | ? |
| M2na | Na | 0.27230(9) | 0.02991(6) | 0.09746(12) | Uani | 0.0198(3) | 4 | 0.23 | d | ? | ? | ? |
| M1ca | Ca | 0.26694(14) | -0.01657(13) | 0.1676(2) | Uani | 0.0259(4) | 4 | 0.15 | d | ? | ? | ? |
| M1na | Na | 0.26694(14) | -0.01657(13) | 0.1676(2) | Uani | 0.0259(4) | 4 | 0.29 | d | ? | ? | ? |
| T1osi | Si | 0.49314(5) | 0.33674(3) | -0.21482(5) | Uani | 0.00869(15) | 4 | 0.5252 | d | ? | ? | ? |
| T1msi | Si | 0.50295(5) | 0.31584(3) | 0.23055(5) | Uani | 0.00881(15) | 4 | 0.6659 | d | ? | ? | ? |
| T2osi | Si | 0.68578(5) | 0.10846(3) | 0.31760(6) | Uani | 0.00883(15) | 4 | 0.6602 | d | ? | ? | ? |
| T2msi | Si | 0.18122(5) | 0.37842(3) | 0.35647(5) | Uani | 0.00844(15) | 4 | 0.6687 | d | ? | ? | ? |
| T1oal | Al | 0.49314(5) | 0.33674(3) | -0.21482(5) | Uani | 0.00869(15) | 4 | 0.4748 | d | ? | ? | ? |
| T1mal | Al | 0.50295(5) | 0.31584(3) | 0.23055(5) | Uani | 0.00881(15) | 4 | 0.3341 | d | ? | ? | ? |
| T2oal | Al | 0.68578(5) | 0.10846(3) | 0.31760(6) | Uani | 0.00883(15) | 4 | 0.3398 | d | ? | ? | ? |
| T2mal | Al | 0.18122(5) | 0.37842(3) | 0.35647(5) | Uani | 0.00844(15) | 4 | 0.3313 | d | ? | ? | ? |
| Oa1 | O | 0.49598(15) | 0.36993(8) | 0.01922(16) | Uani | 0.0189(4) | 4 | 1 | d | ? | ? | ? |
| Oa2 | O | 0.58139(13) | -0.00914(7) | 0.27779(15) | Uani | 0.0132(3) | 4 | 1 | d | ? | ? | ? |
| Obo | O | 0.81461(14) | 0.10405(8) | 0.19035(17) | Uani | 0.0175(4) | 4 | 1 | d | ? | ? | ? |
| Obm | O | 0.31574(15) | 0.35173(8) | 0.24382(20) | Uani | 0.0219(4) | 4 | 1 | d | ? | ? | ? |
| Oco | O | 0.48616(15) | 0.21032(8) | -0.28177(16) | Uani | 0.0161(3) | 4 | 1 | d | ? | ? | ? |
| Ocm | O | 0.51303(14) | 0.18692(9) | 0.21257(16) | Uani | 0.0177(4) | 4 | 1 | d | ? | ? | ? |
| Odo | O | 0.30201(13) | 0.39185(8) | 0.61603(16) | Uani | 0.0163(3) | 4 | 1 | d | ? | ? | ? |
| Odm | O | 0.69025(14) | 0.36616(8) | 0.43030(17) | Uani | 0.0197(4) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.0091(3) | 0.0265(4) | 0.0174(4) | 0.0048(3) | 0.0013(3) | -0.0096(3) |
| M2na | Na | 0.0091(3) | 0.0265(4) | 0.0174(4) | 0.0048(3) | 0.0013(3) | -0.0096(3) |
| M1ca | Ca | 0.0072(5) | 0.0540(8) | 0.0147(5) | -0.0101(5) | 0.0060(4) | -0.0190(5) |
| M1na | Na | 0.0072(5) | 0.0540(8) | 0.0147(5) | -0.0101(5) | 0.0060(4) | -0.0190(5) |
| T1osi | Si | 0.0083(2) | 0.0105(2) | 0.0066(2) | -0.00214(13) | 0.00277(15) | 0.00054(13) |
| T1msi | Si | 0.0086(2) | 0.0111(2) | 0.0061(2) | 0.00277(13) | 0.00263(15) | 0.00061(13) |
| T2osi | Si | 0.0079(2) | 0.00789(19) | 0.0094(2) | 0.00003(13) | 0.00276(15) | 0.00026(13) |
| T2msi | Si | 0.0075(2) | 0.0083(2) | 0.0088(2) | 0.00002(13) | 0.00289(15) | 0.00093(13) |
| T1oal | Al | 0.0083(2) | 0.0105(2) | 0.0066(2) | -0.00214(13) | 0.00277(15) | 0.00054(13) |
| T1mal | Al | 0.0086(2) | 0.0111(2) | 0.0061(2) | 0.00277(13) | 0.00263(15) | 0.00061(13) |
| T2oal | Al | 0.0079(2) | 0.00789(19) | 0.0094(2) | 0.00003(13) | 0.00276(15) | 0.00026(13) |
| T2mal | Al | 0.0075(2) | 0.0083(2) | 0.0088(2) | 0.00002(13) | 0.00289(15) | 0.00093(13) |
| Oa1 | O | 0.0257(6) | 0.0220(5) | 0.0120(5) | 0.0027(4) | 0.0107(4) | 0.0027(4) |
| Oa2 | O | 0.0129(5) | 0.0120(4) | 0.0134(5) | -0.0009(3) | 0.0045(4) | 0.0019(3) |
| Obo | O | 0.0180(5) | 0.0152(4) | 0.0213(5) | 0.0001(4) | 0.0107(4) | 0.0008(4) |
| Obm | O | 0.0169(5) | 0.0217(5) | 0.0297(6) | 0.0000(4) | 0.0135(5) | -0.0047(4) |
| Oco | O | 0.0156(5) | 0.0178(5) | 0.0147(5) | -0.0032(3) | 0.0065(4) | 0.0019(4) |
| Ocm | O | 0.0152(5) | 0.0194(5) | 0.0133(5) | 0.0051(4) | 0.0019(4) | -0.0018(4) |
| Odo | O | 0.0152(5) | 0.0158(4) | 0.0125(5) | -0.0006(3) | 0.0014(4) | 0.0015(3) |
| Odm | O | 0.0156(5) | 0.0189(5) | 0.0162(5) | 0.0016(4) | 0.0000(4) | -0.0029(4) |
Mexico_neutron
Chemical data
Mineral Name: Labradorite [ Help ]
Formula analytical: An58 Ab40.5 Or1.5 [ Help ]
Structural Formula Sum: Ca0.58 Na0.42 Al1.58 Si2.42 O8 [ Help ]
Formula weight: 271.49 Da [ Help ]
Compound Source: Casas Grandes, Mexico [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): C-1 [ Help ]
Space group name (Hall): -C [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ 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: 8.1794 Å [ Help ]
b: 12.8392 Å [ Help ]
c: 7.0978 Å [ Help ]
α: 93.5645 ° [ Help ]
β: 116.2177 ° [ Help ]
γ: 90.3953 ° [ Help ]
Volume: 666.9197 Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 100 K [ Help ]
Absorption correction type: sphere [ Help ]
μ: 0.0269 mm-1 [ Help ]
Minimum transmission factor: 0.9449 [ Help ]
Maximum transmission factor: 0.9596 [ Help ]
Absorption correction remarks: Neutron linear absorption coefficient is wavelength dependent. [ Help ]