B-IncStrDB

BaNiP₂O₇,a triclinic Diphosphate with a modulated structure of the displacive type

Authors:

Riou, D.; Leligny, H.; Pham, C.; Labbe, P.; Raveau, B.

Journal:

Acta Cryst. B 47 608-617 (1991)

DOI:

https://doi.org/10.1107/S0108768191002811

B-IncStrDB ID: 222EoiaVq Entry date: 2010-11-08 Last revision: 2024-01-02

BaNi_REFRNCE

Chemical data

Structural Formula Sum: Ba1 Ni1 O7 P2 [ Help ]

Formula weight: 370 Da [ Help ]

Crystallographic data and experimental details

a: 5.317(2) Å [ Help ]

b: 7.580(4) Å [ Help ]

c: 7.116(2) Å [ Help ]

α: 101.26(2) ° [ Help ]

β: 84.48(3) ° [ Help ]

γ: 89.49(3) ° [ Help ]

Volume: 279.9(2) Å³ [ Help ]

Z: 2 [ Help ]

μ: 10.911 mm^-1 [ Help ]

Cell measurement temperature: 294 K [ Help ]

Crystal system: triclinic [ Help ]

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

Space group name (Hall): -P 1 [ 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

Refinement details

R(obs): 0.052 [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	Symmetry multiplicity	Occupancy	x	y	z	Uiso/equiv	ADP type
Ba1	Ba	2	0.5	0.1841(1)	0.06677(7)	0.21715(7)	0.00828(8)	?
Ba2	Ba	2	0.5	0.2294(1)	0.07410(7)	0.23475(7)	0.00907(9)	?
Ni1	Ni	2	0.5	0.1798(3)	0.5911(2)	0.4069(2)	0.0092(3)	?
Ni2	Ni	2	0.5	0.1922(3)	0.6153(2)	0.3316(2)	0.0117(3)	?
P1a	P	2	0.5	0.7036(5)	0.3940(3)	0.2194(4)	0.0096(4)	?
P1b	P	2	0.5	0.7072(6)	0.4218(4)	0.1611(4)	0.0109(5)	?
P2	P	2	1	0.6974(4)	0.7896(3)	0.2736(2)	0.0191(4)	?
O1	O	2	1	0.9250(9)	0.8013(6)	0.3934(6)	0.0152(8)	?
O2	O	2	1	0.446(1)	0.7959(8)	0.3970(7)	0.023(1)	?
O3	O	2	1	0.710(1)	0.9337(9)	0.1521(7)	0.030(1)	?
O4	O	2	1	0.729(1)	0.6008(9)	0.1276(8)	0.032(1)	?
O5a	O	2	0.5	0.908(2)	0.410(1)	0.303(1)	0.011(1)	?
O5b	O	2	0.5	0.886(2)	0.411(1)	0.381(1)	0.011(1)	?
O6a	O	2	0.5	0.772(2)	0.298(1)	-0.033(1)	0.022(1)	?
O6b	O	2	0.5	0.794(2)	0.242(1)	0.055(1)	0.020(1)	?
O7	O	2	1	0.5630(9)	0.6017(6)	0.722(1)	0.027(1)	?

BaNi_MOD

Chemical data

Structural Formula Sum: Ba1 Ni1 O7 P2 [ Help ]

Formula weight: 370 Da [ Help ]

Crystallographic data and experimental details

a: 5.317(2) Å [ Help ]

b: 7.580(4) Å [ Help ]

c: 7.116(2) Å [ Help ]

α: 101.26(2) ° [ Help ]

β: 84.48(3) ° [ Help ]

γ: 89.49(3) ° [ Help ]

Volume: 279.9(2) Å³ [ Help ]

Z: 2 [ Help ]

μ: 10.911 mm^-1 [ Help ]

Cell measurement temperature: 294 K [ Help ]

Crystal system: triclinic [ Help ]

Superspace group name (WJJ): P:P -1:-1 [ Help ]

Superspace group name: P-1(αβγ)0 [ 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,-x4

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

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	-0.128(2)	0.047(10)	0.457(7)

Refinement details

Refinement remarks: Average structure refined with a splitted model. The incommensurate model includes atomic phason Overhauser factors. WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. An average structure has been derived from the split model Ba 0.2068(1) 0.07043(7) 0.22595(7) Ni 0.1860(3) 0.6032(2) 0.3693(2) P1 0.7054(6) 0.4079(4) 0.1903(4) O5 0.897(2) 0.411(1) 0.342(1) O6 0.783(2) 0.270(1) 0.011(1) [ Help ]

Modulation functions description: Displacive modulation:Fourier series. Up to 2nd-order harmonics. Modulation of temperature factors:Fourier series. Up to 2nd-order harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

Nb. of observed reflections: 14282 [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	Symmetry multiplicity	Occupancy	x	y	z	Uiso/equiv	ADP type
Ba	Ba	2	1	0.2069(1)	0.07043(7)	0.22595(7)	?	Uani
Ni	Ni	2	1	0.1860(3)	0.6027(2)	0.3703(2)	?	Uani
P1	P	2	1	0.7058(7)	0.4073(5)	0.1905(5)	?	Uani
P2	P	2	1	0.6977(5)	0.7901(4)	0.2735(3)	?	Uani
O1	O	2	1	0.9227(13)	0.8023(8)	0.3932(9)	?	Uani
O2	O	2	1	0.4452(14)	0.7951(11)	0.3953(10)	?	Uani
O3	O	2	1	0.7102(14)	0.9330(10)	0.1526(10)	?	Uani
O4	O	2	1	0.7296(14)	0.5995(12)	0.1284(11)	?	Uani
O5	O	2	1	0.8957(24)	0.4114(13)	0.3421(14)	?	Uani
O6	O	2	1	0.7792(25)	0.2703(13)	0.0119(15)	?	Uani
O7	O	2	1	0.5640(13)	0.6023(9)	0.7219(14)	?	Uani

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

Wave vector code	q_x	q_y	q_z
1	-0.128	0.047	0.457
2	-0.256	0.094	0.914

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Bax1	Ba	x	1
Bax2	Ba	x	2
Bay1	Ba	y	1
Bay2	Ba	y	2
Baz1	Ba	z	1
Baz2	Ba	z	2
Nix1	Ni	x	1
Nix2	Ni	x	2
Niy1	Ni	y	1
Niy2	Ni	y	2
Niz1	Ni	z	1
Niz2	Ni	z	2
P1x1	P1	x	1
P1x2	P1	x	2
P1y1	P1	y	1
P1y2	P1	y	2
P1z1	P1	z	1
P1z2	P1	z	2
P2x1	P2	x	1
P2x2	P2	x	2
P2y1	P2	y	1
P2y2	P2	y	2
P2z1	P2	z	1
P2z2	P2	z	2
O1x1	O1	x	1
O1x2	O1	x	2
O1y1	O1	y	1
O1y2	O1	y	2
O1z1	O1	z	1
O1z2	O1	z	2
O2x1	O2	x	1
O2x2	O2	x	2
O2y1	O2	y	1
O2y2	O2	y	2
O2z1	O2	z	1
O2z2	O2	z	2
O3x1	O3	x	1
O3x2	O3	x	2
O3y1	O3	y	1
O3y2	O3	y	2
O3z1	O3	z	1
O3z2	O3	z	2
O4x1	O4	x	1
O4x2	O4	x	2
O4y1	O4	y	1
O4y2	O4	y	2
O4z1	O4	z	1
O4z2	O4	z	2
O5x1	O5	x	1
O5x2	O5	x	2
O5y1	O5	y	1
O5y2	O5	y	2
O5z1	O5	z	1
O5z2	O5	z	2
O6x1	O6	x	1
O6x2	O6	x	2
O6y1	O6	y	1
O6y2	O6	y	2
O6z1	O6	z	1
O6z2	O6	z	2
O7x1	O7	x	1
O7x2	O7	x	2
O7y1	O7	y	1
O7y2	O7	y	2
O7z1	O7	z	1
O7z2	O7	z	2

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

Modulation code	Cosine coefficient	Sine coefficient
Bax1	0.0315(0)	-0.0193(0)
Bax2	0.0027(0)	0.0003(0)
Bay1	0.0087(0)	0.0090(0)
Bay2	0.0003(0)	0.0012(0)
Baz1	0.0041(0)	0.0012(0)
Baz2	0.0021(0)	-0.0003(0)
Nix1	0.0171(1)	0.0031(1)
Nix2	0.0013(1)	0.0014(1)
Niy1	0.0080(0)	0.0158(0)
Niy2	-0.0011(1)	0.0011(1)
Niz1	-0.0178(1)	-0.0477(1)
Niz2	0.0014(1)	-0.0017(1)
P1x1	0.0027(2)	-0.0004(2)
P1y1	0.0182(1)	0.0091(1)
P1y2	0.0015(2)	0.0018(2)
P1z1	-0.0308(2)	-0.0232(2)
P1z2	0.0010(2)	0.0005(2)
P2x1	0.0232(2)	-0.0155(2)
P2x2	0.0008(2)	0.0001(2)
P2y1	0.0160(1)	0.0205(1)
P2y2	0.0000(1)	0.0017(1)
P2z1	-0.0019(1)	-0.0034(1)
P2z2	0.0008(2)	0.0010(2)
O1x1	0.0208(6)	-0.0119(5)
O1x2	-0.0001(7)	0.0017(7)
O1y1	0.0086(4)	0.0151(4)
O1y2	-0.0008(5)	0.0013(5)
O1z1	0.0013(4)	-0.0043(4)
O1z2	0.0017(6)	0.0012(6)
O2x1	0.0263(6)	-0.0052(6)
O2x2	-0.0010(7)	0.0014(7)
O2y1	0.0044(4)	0.0241(4)
O2y2	-0.0017(6)	0.0000(6)
O2z1	-0.0003(5)	-0.0112(5)
O2z2	-0.0025(7)	0.0006(7)
O3x1	0.0268(6)	-0.0189(7)
O3x2	-0.0009(8)	-0.0004(8)
O3y1	0.0279(4)	0.0166(4)
O3y2	0.0000(6)	-0.0004(5)
O3z1	0.0021(5)	-0.0003(5)
O3z2	0.0010(7)	-0.0019(7)
O4x1	0.0115(6)	-0.0274(6)
O4x2	0.0020(8)	-0.0013(8)
O4y1	0.0299(4)	0.0128(4)
O4y2	0.0009(5)	0.0005(5)
O4z1	-0.0125(4)	-0.0069(5)
O4z2	0.0022(6)	0.0006(6)
O5x1	0.0199(6)	0.0085(6)
O5x2	0.0035(8)	0.0019(8)
O5y1	0.0011(4)	-0.0010(4)
O5y2	-0.0006(6)	0.0009(6)
O5z1	-0.0264(6)	-0.0494(5)
O5z2	-0.0003(6)	0.0007(6)
O6x1	-0.0123(7)	-0.0254(8)
O6x2	0.0013(9)	-0.0029(6)
O6y1	0.0402(4)	-0.0018(6)
O6y2	0.0045(6)	-0.0010(6)
O6z1	-0.0609(5)	-0.0029(8)
O6z2	0.0019(7)	-0.0002(7)
O7x1	-0.0203(5)	0.0029(5)
O7x2	-0.0026(7)	0.0020(7)
O7y1	-0.0115(4)	0.0094(4)
O7y2	0.0001(6)	0.0005(6)
O7z1	0.0191(5)	-0.0242(5)
O7z2	-0.0009(7)	0.0030(7)

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Ba	Ba	0.012051	0.006434	0.009283	0	0.002047	0.001046
Ni	Ni	0.007231	0.005315	0.0137(2)	-0.000398	0.002978	0.001569
P1	P	0.00751(14)	0.004476	0.0129(2)	-0.000398	0.00242(19)	-0.0010(3)
P2	P	0.00822(14)	0.005315	0.0095(2)	-0.000199	0.00186(19)	0.001307
O1	O	0.0104(7)	0.0078(6)	0.0112(7)	0.0010(4)	0.0002(6)	0.0010(5)
O2	O	0.0092(7)	0.0084(6)	0.0151(7)	-0.0010(4)	0.0039(6)	0.0008(5)
O3	O	0.0150(9)	0.0076(6)	0.0125(7)	-0.0008(6)	0.0017(6)	0.0050(5)
O4	O	0.0147(7)	0.0048(6)	0.0093(7)	-0.0004(4)	0.0013(6)	0.0013(5)
O5	O	0.0096(7)	0.0098(6)	0.0071(10)	-0.0004(4)	0.0013(6)	0.0029(5)
O6	O	0.0160(9)	0.0042(6)	0.0078(10)	0.0026(6)	0.0002(7)	0.0005(5)
O7	O	0.0071(6)	0.0076(6)	0.0164(10)	0.0004(4)	0.0033(6)	0.0031(5)

Phason model: (Show/hide table) [ Help ]

Atom site label	Phason formula	Phason coefficient
Ba	Ovr	0.0105(11)
Ni	Ovr	0.0726(16)
P1	Ovr	0.0529(31)
P2	Ovr	0.0158(35)
O1	Ovr	0.0147(139)
O2	Ovr	0.0177(106)
O3	Ovr	0.0253(94)
O4	Ovr	0.0395(88)
O5	Ovr	0.0819(82)
O6	Ovr	0.0561(109)

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

Modulation code	Atom site label	Tensor element	Wave vector code
BaU111	Ba	U11	1
BaU112	Ba	U11	2
BaU221	Ba	U22	1
BaU222	Ba	U22	2
BaU331	Ba	U33	1
BaU332	Ba	U33	2
BaU231	Ba	U23	1
BaU232	Ba	U23	2
BaU131	Ba	U13	1
BaU132	Ba	U13	2
BaU121	Ba	U12	1
BaU122	Ba	U12	2
NiU111	Ni	U11	1
NiU112	Ni	U11	2
NiU221	Ni	U22	1
NiU222	Ni	U22	2
NiU331	Ni	U33	1
NiU332	Ni	U33	2
NiU231	Ni	U23	1
NiU232	Ni	U23	2
NiU131	Ni	U13	1
NiU132	Ni	U13	2
NiU121	Ni	U12	1
NiU122	Ni	U12	2
P1U111	P1	U11	1
P1U112	P1	U11	2
P1U221	P1	U22	1
P1U222	P1	U22	2
P1U331	P1	U33	1
P1U332	P1	U33	2
P1U231	P1	U23	1
P1U232	P1	U23	2
P1U131	P1	U13	1
P1U132	P1	U13	2
P1U121	P1	U12	1
P1U122	P1	U12	2
P2U111	P2	U11	1
P2U112	P2	U11	2
P2U221	P2	U22	1
P2U222	P2	U22	2
P2U331	P2	U33	1
P2U332	P2	U33	2
P2U231	P2	U23	1
P2U232	P2	U23	2
P2U131	P2	U13	1
P2U132	P2	U13	2
P2U121	P2	U12	1
P2U122	P2	U12	2

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

Modulation code	Cosine coefficient	Sine coefficient
BaU111	-0.0007(0)	-0.0010(0)
BaU112	-0.0006(0)	-0.0033(0)
BaU221	0.0002(0)	0.0003(0)
BaU222	0.0000(0)	0.0002(0)
BaU331	0.0000(0)	-0.0004(0)
BaU332	0.0001(0)	-0.0002(0)
BaU231	0.0003(0)	0.0004(0)
BaU232	0.0001(0)	0.0003(0)
BaU131	-0.0001(0)	-0.0003(0)
BaU132	0.0000(0)	-0.0005(0)
BaU121	0.0002(0)	0.0007(0)
BaU122	-0.0004(0)	0.0005(0)
NiU111	-0.0004(1)	-0.0003(1)
NiU112	0.0004(1)	0.0001(1)
NiU221	-0.0002(0)	0.0000(0)
NiU222	0.0006(0)	-0.0008(0)
NiU331	-0.0013(1)	0.0004(1)
NiU332	0.0027(1)	-0.0045(1)
NiU231	0.0009(0)	-0.0004(0)
NiU232	0.0000(0)	0.0004(0)
NiU131	-0.0017(0)	0.0006(0)
NiU132	-0.0010(1)	-0.0009(1)
NiU121	0.0006(0)	0.0001(0)
NiU122	0.0000(0)	0.0004(0)
P1U111	-0.0008(2)	-0.0008(2)
P1U112	-0.0011(3)	-0.0012(3)
P1U221	0.0001(1)	0.0003(1)
P1U222	-0.0002(1)	-0.0007(1)
P1U331	-0.0016(2)	0.0010(2)
P1U332	0.0000(2)	-0.0049(2)
P1U231	0.0006(1)	-0.0005(1)
P1U232	-0.0001(1)	0.0013(1)
P1U131	-0.0012(1)	0.0017(2)
P1U132	-0.0006(2)	-0.0005(2)
P1U121	0.0007(1)	-0.0005(1)
P1U122	-0.0001(1)	0.0002(1)
P2U111	-0.0005(2)	-0.0008(2)
P2U112	-0.0002(3)	-0.0019(3)
P2U221	0.0001(1)	0.0003(1)
P2U222	0.0001(1)	-0.0010(1)
P2U331	-0.0008(1)	-0.0002(1)
P2U332	0.0005(2)	-0.0006(2)
P2U231	0.0004(1)	-0.0002(1)
P2U232	-0.0002(1)	0.0005(1)
P2U131	-0.0008(1)	0.0003(1)
P2U132	0.0003(2)	-0.0002(2)
P2U121	0.0006(1)	0.0000(1)
P2U122	-0.0002(1)	0.0003(1)

BaNiP₂O₇,a triclinic Diphosphate with a modulated structure of the displacive type

Riou, D.; Leligny, H.; Pham, C.; Labbe, P.; Raveau, B.

Acta Cryst. B 47 608-617 (1991)

https://doi.org/10.1107/S0108768191002811

Download CIF

Open in JSmol

BaNi_REFRNCE

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

BaNi_MOD

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

BaNiP2O7,a triclinic Diphosphate with a modulated structure of the displacive type

Riou, D.; Leligny, H.; Pham, C.; Labbe, P.; Raveau, B.

Acta Cryst. B 47 608-617 (1991)

https://doi.org/10.1107/S0108768191002811

Download CIF

Open in JSmol

BaNi_REFRNCE

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

BaNi_MOD

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

BaNiP₂O₇,a triclinic Diphosphate with a modulated structure of the displacive type