B-IncStrDB

Four-Dimensional Incommensurate Modulation and Luminescent Properties of Host Material Na₃La(PO₄)₂

Authors:

Zhao, Dan; Ma, Fa-Xue; Zhang, Ai-Yun; Nie, Cong-Kui; Huang, Min; Zhang, Lei; Fan Yu-Chang

Journal:

Inorganic Chemistry 56 1835-1845 (2017)

DOI:

https://dx.doi.org/10.1021/acs.inorgchem.6b02241

B-IncStrDB ID: fdclWCY6E19 Entry date: 2021-12-21 Last revision: 2021-12-21

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Chemical data

Structural Formula Sum: La1 Na3 O8 P2 [ Help ]

Formula weight: 397.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pca21(0β0)000 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

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

a: 14.0830(4) Å [ Help ]

b: 5.3517(11) Å [ Help ]

c: 18.7291(14) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1411.6(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.386580	0.000000

Z: 8 [ Help ]

Cell determination reflection Nb.: 1497 [ Help ]

θ(min) for cell determination: 2.53 ° [ Help ]

θ(max) for cell determination: 24.86 ° [ Help ]

Cell measurement temperature: 293(2) K [ Help ]

μ: 6.703 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.405 [ Help ]

Maximum transmission factor: 0.572 [ Help ]

Refinement details

Total nb. of reflections: 17514 [ Help ]

Nb. of observed reflections: 7925 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0391 [ Help ]

wR(obs): 0.0403 [ Help ]

R(all): 0.1076 [ Help ]

wR(all): 0.0462 [ Help ]

S(all): 1.03 [ Help ]

S(obs): 1.36 [ Help ]

Nb. of reflections: 17514 [ Help ]

Nb. of parameters: 532 [ Help ]

Number of restraints: 1 [ Help ]

Number of constraints: 1 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0097 [ Help ]

Δ/σ(mean): 0.0008 [ Help ]

Δρ(max): 1.35 e_Å^-3 [ Help ]

Δρ(min): -1.57 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 3140(50) [ Help ]

Absolute structure remarks: 8483 of Friedel pairs used in the refinement [ Help ]

Flack parameter: . [ Help ]

_refine_ls_abs_structure_Rogers: . [ 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
La1	La	0.38329(3)	0.04942(7)	0.44615(2)	Uani	0.01176(11)	4	1	d	.	.	.
La2	La	0.63352(3)	0.53793(7)	0.72005(2)	Uani	0.01197(11)	4	1	d	.	.	.
P1	P	0.26741(17)	0.9881(2)	0.29710(16)	Uani	0.0083(6)	4	1	d	.	.	.
P2	P	0.77188(15)	0.4707(3)	0.54107(14)	Uani	0.0082(5)	4	1	d	.	.	.
P3	P	0.98245(17)	0.4809(2)	0.36875(15)	Uani	0.0078(6)	4	1	d	.	.	.
P4	P	0.52057(15)	0.0227(2)	0.62511(14)	Uani	0.0074(5)	4	1	d	.	.	.
Na1	Na	0.3836(3)	0.5000(4)	0.69346(19)	Uani	0.0128(11)	4	1	d	.	.	.
Na2	Na	0.0498(2)	0.9997(3)	0.2926(2)	Uani	0.0156(11)	4	1	d	.	.	.
Na3	Na	0.5316(2)	0.5305(4)	0.5335(2)	Uani	0.0164(9)	4	1	d	.	.	.
Na4	Na	0.7018(3)	0.4950(4)	0.3739(3)	Uani	0.0267(14)	4	1	d	.	.	.
Na5	Na	1.1337(3)	1.0020(4)	0.4722(2)	Uani	0.0211(14)	4	1	d	.	.	.
Na6	Na	0.7774(3)	0.0013(3)	0.6340(2)	Uani	0.0187(10)	4	1	d	.	.	.
O1	O	0.8747(3)	0.5132(7)	0.3690(4)	Uani	0.0118(16)	4	1	d	.	.	.
O2	O	0.6160(2)	-0.0984(7)	0.6400(2)	Uani	0.0119(12)	4	1	d	.	.	.
O3	O	0.6980(3)	0.5976(6)	0.4961(2)	Uani	0.0178(12)	4	1	d	.	.	.
O4	O	0.4987(4)	-0.0119(6)	0.5452(3)	Uani	0.0121(10)	4	1	d	.	.	.
O5	O	0.5292(2)	0.2984(6)	0.64281(18)	Uani	0.0153(10)	4	1	d	.	.	.
O6	O	1.0166(4)	0.4781(6)	0.2910(4)	Uiso	0.0195(12)	4	1	d	.	.	.
O7	O	1.0116(3)	0.2352(6)	0.4058(2)	Uani	0.0126(11)	4	1	d	.	.	.
O8	O	0.2388(3)	0.7503(6)	0.2613(2)	Uani	0.0173(12)	4	1	d	.	.	.
O9	O	1.0277(3)	0.7072(6)	0.4080(2)	Uani	0.0153(11)	4	1	d	.	.	.
O10	O	0.2333(4)	0.9919(5)	0.3746(3)	Uani	0.0102(10)	4	1	d	.	.	.
O11	O	0.2241(3)	1.2040(5)	0.2560(2)	Uani	0.0109(10)	4	1	d	.	.	.
O12	O	0.7497(5)	0.4863(5)	0.6208(4)	Uiso	0.0156(12)	4	1	d	.	.	.
O13	O	0.7775(2)	0.1928(6)	0.52037(18)	Uani	0.0166(10)	4	1	d	.	.	.
O14	O	0.4463(3)	-0.0922(7)	0.6703(2)	Uani	0.0200(13)	4	1	d	.	.	.
O15	O	0.3755(4)	1.0143(7)	0.2982(4)	Uani	0.0177(18)	4	1	d	.	.	.
O16	O	0.8635(2)	0.6038(7)	0.5267(3)	Uani	0.0266(14)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.00744(16)	0.01688(17)	0.0110(2)	-0.00262(14)	-0.00097(15)	0.0019(2)
La2	La	0.00795(17)	0.01788(17)	0.0101(2)	-0.00234(14)	0.00084(15)	-0.0020(2)
P1	P	0.0075(11)	0.0072(7)	0.0101(12)	0.0000(4)	-0.0001(9)	-0.0009(4)
P2	P	0.0083(9)	0.0083(6)	0.0079(9)	0.0025(5)	-0.0019(7)	-0.0008(6)
P3	P	0.0080(11)	0.0095(7)	0.0057(11)	-0.0008(5)	0.0002(9)	-0.0009(5)
P4	P	0.0077(9)	0.0079(6)	0.0067(9)	0.0014(5)	-0.0027(7)	-0.0003(5)
Na1	Na	0.008(2)	0.0200(11)	0.011(2)	-0.0032(7)	-0.0037(17)	0.0009(9)
Na2	Na	0.014(2)	0.0213(14)	0.011(2)	-0.0004(7)	-0.0010(18)	-0.0042(7)
Na3	Na	0.0149(18)	0.0177(11)	0.0165(18)	-0.0022(9)	-0.0027(14)	0.0010(9)
Na4	Na	0.022(3)	0.0294(16)	0.029(3)	-0.0011(9)	0.004(2)	-0.0054(9)
Na5	Na	0.015(2)	0.0220(13)	0.026(3)	-0.0014(7)	0.001(2)	0.0005(10)
Na6	Na	0.0227(19)	0.0206(13)	0.0128(17)	0.0008(8)	-0.0019(14)	0.0068(8)
O1	O	0.004(3)	0.0179(19)	0.013(3)	-0.0011(13)	-0.001(2)	-0.0062(18)
O2	O	0.0047(18)	0.018(2)	0.013(2)	0.0044(15)	0.0004(14)	0.0078(16)
O3	O	0.018(2)	0.0216(18)	0.013(2)	0.0063(17)	-0.0053(17)	-0.0011(17)
O4	O	0.0148(19)	0.0180(18)	0.0035(17)	0.0030(12)	-0.0031(12)	-0.0023(12)
O5	O	0.0198(19)	0.0080(16)	0.0182(19)	-0.0005(13)	0.0012(15)	-0.0040(13)
O7	O	0.020(2)	0.0028(15)	0.015(2)	-0.0019(14)	-0.0077(16)	0.0034(14)
O8	O	0.018(2)	0.0171(18)	0.017(2)	-0.0004(16)	-0.0017(18)	-0.0034(16)
O9	O	0.0093(18)	0.0161(18)	0.020(2)	-0.0019(13)	-0.0018(16)	-0.0080(16)
O10	O	0.0065(17)	0.0218(19)	0.0024(16)	0.0005(11)	0.0030(11)	0.0003(11)
O11	O	0.0131(18)	0.0043(15)	0.015(2)	-0.0013(12)	-0.0010(15)	0.0019(14)
O13	O	0.022(2)	0.0138(17)	0.0139(18)	0.0025(14)	0.0040(15)	-0.0061(14)
O14	O	0.020(2)	0.024(2)	0.016(2)	-0.0067(18)	0.0033(18)	-0.0029(17)
O15	O	0.011(3)	0.020(2)	0.022(4)	0.0014(14)	0.003(2)	-0.0011(19)
O16	O	0.027(2)	0.030(2)	0.023(3)	-0.0141(19)	0.0013(18)	0.005(2)

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

Wave vector code	q_1
1	1
2	2

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Na1	0.25	1
O6	0.86	1
O12	0.611	1
O16	0.625	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
La1x1	La1	x	1
La1y1	La1	y	1
La1z1	La1	z	1
La1x2	La1	x	2
La1y2	La1	y	2
La1z2	La1	z	2
La2x1	La2	x	1
La2y1	La2	y	1
La2z1	La2	z	1
La2x2	La2	x	2
La2y2	La2	y	2
La2z2	La2	z	2
P1x1	P1	x	1
P1y1	P1	y	1
P1z1	P1	z	1
P1x2	P1	x	2
P1y2	P1	y	2
P1z2	P1	z	2
P2x1	P2	x	1
P2y1	P2	y	1
P2z1	P2	z	1
P2x2	P2	x	2
P2y2	P2	y	2
P2z2	P2	z	2
P3x1	P3	x	1
P3y1	P3	y	1
P3z1	P3	z	1
P3x2	P3	x	2
P3y2	P3	y	2
P3z2	P3	z	2
P4x1	P4	x	1
P4y1	P4	y	1
P4z1	P4	z	1
P4x2	P4	x	2
P4y2	P4	y	2
P4z2	P4	z	2
Na2x1	Na2	x	1
Na2y1	Na2	y	1
Na2z1	Na2	z	1
Na3x1	Na3	x	1
Na3y1	Na3	y	1
Na3z1	Na3	z	1
Na4x1	Na4	x	1
Na4y1	Na4	y	1
Na4z1	Na4	z	1
Na5x1	Na5	x	1
Na5y1	Na5	y	1
Na5z1	Na5	z	1
Na6x1	Na6	x	1
Na6y1	Na6	y	1
Na6z1	Na6	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
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
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

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
La1x1	-0.00298(4)	0.00335(3)
La1y1	0.00465(11)	-0.03613(10)
La1z1	0.00479(5)	-0.00442(3)
La1x2	0.00026(7)	0.00032(7)
La1y2	-0.00137(15)	-0.00599(14)
La1z2	-0.00100(5)	0.00018(5)
La2x1	0.00432(4)	-0.00265(3)
La2y1	-0.01577(10)	0.03496(11)
La2z1	0.00491(5)	-0.00325(3)
La2x2	-0.00043(7)	0.00078(7)
La2y2	0.00441(14)	-0.00479(15)
La2z2	0.00160(4)	0.00019(6)
P1x1	0.0052(2)	-0.00360(12)
P1y1	0.0043(3)	-0.0003(4)
P1z1	0.00121(17)	-0.00058(9)
P1x2	-0.0021(3)	0.0008(3)
P1y2	0.0004(5)	0.0011(6)
P1z2	-0.0015(2)	-0.00015(18)
P2x1	0.00492(18)	0.00049(11)
P2y1	-0.0055(3)	0.0022(4)
P2z1	0.00115(16)	-0.00014(10)
P2x2	0.00190(15)	0.00234(15)
P2y2	-0.0020(5)	-0.0048(5)
P2z2	0.00022(19)	0.00006(18)
P3x1	0.0062(2)	-0.00205(12)
P3y1	-0.0027(3)	-0.0049(4)
P3z1	0.00155(17)	-0.00115(9)
P3x2	-0.0004(3)	0.0002(3)
P3y2	-0.0014(5)	0.0033(6)
P3z2	0.00021(19)	-0.00021(18)
P4x1	-0.00763(19)	-0.00109(12)
P4y1	0.0007(3)	0.0025(4)
P4z1	0.00130(17)	-0.00188(9)
P4x2	-0.0013(3)	0.0008(3)
P4y2	0.0002(5)	0.0030(6)
P4z2	-0.00152(18)	-0.00019(18)
Na2x1	-0.0028(4)	-0.00418(19)
Na2y1	-0.0013(4)	-0.0072(7)
Na2z1	0.0004(3)	0.00061(14)
Na3x1	0.0190(3)	0.0019(2)
Na3y1	0.0096(5)	-0.0033(6)
Na3z1	0.0045(2)	-0.00239(16)
Na4x1	-0.0017(4)	0.0031(2)
Na4y1	-0.0024(5)	0.0039(8)
Na4z1	0.0036(3)	-0.00212(16)
Na5x1	-0.0033(3)	-0.0039(2)
Na5y1	-0.0016(6)	0.0347(7)
Na5z1	-0.0032(3)	0.00074(19)
Na6x1	-0.0168(3)	-0.0029(2)
Na6y1	-0.0026(5)	0.0178(7)
Na6z1	0.0023(2)	0.00451(16)
O1x1	0.0041(5)	0.0000(3)
O1y1	-0.0324(9)	0.0203(12)
O1z1	0.0090(5)	-0.0022(3)
O2x1	-0.0209(3)	0.0018(3)
O2y1	-0.0623(10)	0.0089(10)
O2z1	0.0098(3)	-0.0020(3)
O3x1	0.0236(4)	0.0067(4)
O3y1	0.0528(9)	0.0162(9)
O3z1	-0.0008(3)	-0.0015(3)
O4x1	-0.0003(5)	0.0025(3)
O4y1	-0.0022(7)	-0.0054(10)
O4z1	-0.0014(4)	-0.0021(2)
O5x1	0.0107(4)	0.0113(3)
O5y1	-0.0025(7)	0.0010(7)
O5z1	0.0003(3)	-0.0054(3)
O7x1	0.0074(4)	-0.0164(4)
O7y1	-0.0030(7)	0.0036(7)
O7z1	-0.0007(3)	0.0050(3)
O8x1	0.0045(4)	-0.0197(4)
O8y1	0.0036(8)	-0.0035(8)
O8z1	-0.0005(3)	0.0060(3)
O9x1	0.0028(3)	0.0042(3)
O9y1	-0.0014(8)	-0.0024(8)
O9z1	0.0054(3)	-0.0023(3)
O10x1	-0.0015(5)	-0.0025(3)
O10y1	-0.0094(7)	0.0317(10)
O10z1	0.0003(4)	-0.0002(2)
O11x1	0.0028(3)	0.0056(3)
O11y1	0.0026(7)	0.0023(7)
O11z1	0.0027(3)	-0.0032(3)
O13x1	-0.0125(4)	0.0062(3)
O13y1	-0.0036(8)	-0.0024(8)
O13z1	0.0002(3)	0.0043(3)
O14x1	-0.0228(4)	0.0021(4)
O14y1	0.0613(10)	-0.0011(9)
O14z1	-0.0029(3)	-0.0013(3)
O15x1	0.0054(5)	-0.0023(3)
O15y1	0.0261(10)	-0.0351(12)
O15z1	0.0094(5)	-0.0022(3)

Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]

Atom site label	Displacement axis	Polynomial order	Polynomial coeff.
Na1	x	1	-0.0040(5)
Na1	y	1	-0.0125(8)
Na1	z	1	0.0033(4)
Na1	x	2	-0.0043(3)
Na1	y	2	0.0583(11)
Na1	z	2	0.0024(3)
O6	x	1	-0.0043(7)
O6	y	1	-0.0015(13)
O6	z	1	-0.0023(5)
O6	x	2	-0.0014(7)
O6	y	2	-0.0512(16)
O6	z	2	-0.0009(5)
O12	x	1	-0.0016(6)
O12	y	1	-0.0188(14)
O12	z	1	0.0017(5)
O12	x	2	0.0009(8)
O12	y	2	0.0109(15)
O12	z	2	0.0020(6)
O16	x	1	0.0052(3)
O16	y	1	-0.0164(15)
O16	z	1	0.0074(5)
O16	x	2	0.0212(4)
O16	y	2	-0.0736(17)
O16	z	2	0.0038(6)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
La1U111	La1	U11	1
La1U221	La1	U22	1
La1U331	La1	U33	1
La1U121	La1	U12	1
La1U131	La1	U13	1
La1U231	La1	U23	1
La1U112	La1	U11	2
La1U222	La1	U22	2
La1U332	La1	U33	2
La1U122	La1	U12	2
La1U132	La1	U13	2
La1U232	La1	U23	2
La2U111	La2	U11	1
La2U221	La2	U22	1
La2U331	La2	U33	1
La2U121	La2	U12	1
La2U131	La2	U13	1
La2U231	La2	U23	1
La2U112	La2	U11	2
La2U222	La2	U22	2
La2U332	La2	U33	2
La2U122	La2	U12	2
La2U132	La2	U13	2
La2U232	La2	U23	2
P2U111	P2	U11	1
P2U221	P2	U22	1
P2U331	P2	U33	1
P2U121	P2	U12	1
P2U131	P2	U13	1
P2U231	P2	U23	1
P3U111	P3	U11	1
P3U221	P3	U22	1
P3U331	P3	U33	1
P3U121	P3	U12	1
P3U131	P3	U13	1
P3U231	P3	U23	1
P4U111	P4	U11	1
P4U221	P4	U22	1
P4U331	P4	U33	1
P4U121	P4	U12	1
P4U131	P4	U13	1
P4U231	P4	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
La1U111	-0.0002(3)	-0.0003(2)
La1U221	0.0053(3)	0.0054(2)
La1U331	-0.0023(4)	-0.0008(3)
La1U121	-0.0008(2)	0.00007(18)
La1U131	0.0003(2)	0.0007(2)
La1U231	-0.0017(3)	-0.0018(3)
La1U112	-0.0011(4)	-0.0012(4)
La1U222	0.0056(4)	0.0130(4)
La1U332	-0.0006(5)	0.0033(4)
La1U122	-0.0012(3)	-0.0020(3)
La1U132	-0.0003(3)	-0.0022(3)
La1U232	0.0010(4)	0.0030(3)
La2U111	0.0009(3)	-0.00008(19)
La2U221	-0.0031(3)	-0.0032(2)
La2U331	0.0013(4)	-0.0003(3)
La2U121	0.0005(2)	-0.00049(19)
La2U131	0.0003(2)	0.00021(19)
La2U231	-0.0017(3)	-0.0042(3)
La2U112	0.0028(4)	-0.0004(4)
La2U222	0.0018(4)	0.0139(4)
La2U332	0.0017(5)	-0.0016(4)
La2U122	-0.0009(3)	-0.0042(3)
La2U132	0.0011(3)	0.0011(3)
La2U232	-0.0045(4)	-0.0044(3)
P2U111	0.0017(13)	-0.0006(9)
P2U221	0.0032(8)	0.0018(9)
P2U331	0.0023(14)	-0.0027(8)
P2U121	-0.0026(7)	0.0022(7)
P2U131	0.0009(10)	0.0006(7)
P2U231	0.0001(8)	-0.0002(8)
P3U111	-0.0009(9)	0.0008(9)
P3U221	0.0000(8)	-0.0026(8)
P3U331	0.0015(9)	0.0001(8)
P3U121	0.0009(6)	0.0006(6)
P3U131	0.0003(7)	-0.0017(7)
P3U231	0.0005(7)	-0.0003(7)
P4U111	0.0001(12)	0.0010(9)
P4U221	0.0017(9)	-0.0034(8)
P4U331	0.0001(13)	0.0017(9)
P4U121	0.0031(7)	0.0010(8)
P4U131	-0.0019(10)	-0.0003(7)
P4U231	0.0004(7)	0.0007(8)

Four-Dimensional Incommensurate Modulation and Luminescent Properties of Host Material Na3La(PO4)2