B-IncStrDB

Structural Features of the Modulated BiCu₂(P_1-xV_x)O₆ Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu²⁺ Two-Leg Ladder Systems

Authors:

Mentre, Olivier; Ketatni, El Mostafa; Colmont, Marie; Huve, Marielle; Abraham, Francis; Petricek, Vaclav

Journal:

Journal of the American Chemical Society 128 10857-10867 (2006)

DOI:

https://dx.doi.org/10.1021/ja0631091

B-IncStrDB ID: sSWYVoZ38Yf Entry date: 2022-01-10 Last revision: 2022-01-10

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(I)

Chemical data

Structural Formula Sum: Bi1 Cu2 O6 P0.12 V0.88 [ Help ]

Formula weight: 480.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Xbmm(0β0)s00 [ Help ]

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

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,1/2+x2,x3,1/2+x4
3	x1,x2,-x3,x4
4	-x1,1/2+x2,-x3,1/2+x4
5	-x1,-x2,-x3,-x4
6	x1,1/2-x2,-x3,1/2-x4
7	-x1,-x2,x3,-x4
8	x1,1/2-x2,x3,1/2-x4
9	1/2+x1,x2,1/2+x3,1/2+x4
10	1/2-x1,1/2+x2,1/2+x3,x4
11	1/2+x1,x2,1/2-x3,1/2+x4
12	1/2-x1,1/2+x2,1/2-x3,x4
13	1/2-x1,-x2,1/2-x3,1/2-x4
14	1/2+x1,1/2-x2,1/2-x3,-x4
15	1/2-x1,-x2,1/2+x3,1/2-x4
16	1/2+x1,1/2-x2,1/2+x3,-x4

a: 12.379(3) Å [ Help ]

b: 5.2344(9) Å [ Help ]

c: 7.8270(14) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 507.1838 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.00000	0.268(3)	0.00000

Z: 4 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 1093 [ Help ]

Nb. of observed reflections: 858 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0526 [ Help ]

wR(obs): 0.0600 [ Help ]

R(all): 0.0643 [ Help ]

wR(all): 0.0622 [ Help ]

S(all): 2.76 [ Help ]

S(obs): 3.03 [ Help ]

Nb. of reflections: 1093 [ Help ]

Nb. of parameters: 54 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0220 [ Help ]

Δ/σ(mean): 0.0044 [ Help ]

Δρ(max): 5.09 e_Å^-3 [ Help ]

Δρ(min): -5.90 e_Å^-3 [ Help ]

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

Extinction coefficient: 0.160586 [ Help ]

Refinement remarks: WARNING: The original CIF contains modulation parameters for symmetry equivalent atoms. They have been commented. [ 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
Bi	Bi	0.39792(6)	0.75	1	Uani	0.0181(2)	4	1	d	.	.	.
Cu	Cu	0.57645(13)	0.75	1.3084(2)	Uani	0.0199(4)	8	1	d	.	.	.
O1	O	0.5	0	0.1691(9)	Uani	0.017(2)	8	1	d	.	.	.
V1a	V	0.6872(18)	0.25	0.5	Uani	0.0200(14)	4	0.4641	d	.	.	.
P1a	P	0.6872(18)	0.25	0.5	Uani	0.0200(14)	4	0.0693	d	.	.	.
O11a	O	0.7665(18)	0.25	0.32266	Uiso	0.062(6)	8	0.5334	d	.	.	.
O13a	O	0.6079(18)	0.515177	0.5	Uiso	0.035(4)	8	0.5334	d	.	.	.
V2a	V	0.692(4)	0.245(9)	0.5	Uani	0.0200(14)	4	0.4059	d	.	.	.
P2a	P	0.692(4)	0.245(9)	0.5	Uani	0.0200(14)	4	0.0607	d	.	.	.
O21a	O	0.830(4)	0.245(9)	0.5	Uiso	0.039(9)	4	0.4666	d	.	.	.
O22a	O	0.647(4)	-0.070(9)	0.5	Uiso	0.012(6)	8	0.2333	d	.	.	.
O23a	O	0.647(4)	0.389(9)	0.32266	Uiso	0.029(5)	16	0.2333	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13
Bi	Bi	0.0175(4)	0.0155(4)	0.0214(4)	0	0
Cu	Cu	0.0226(8)	0.0175(7)	0.0198(8)	0	-0.0032(6)
O1	O	0.026(4)	0.005(3)	0.019(4)	-0.004(3)	0
V1a	V	0.0099(18)	0.019(2)	0.031(3)	0	0
P1a	P	0.0099(18)	0.019(2)	0.031(3)	0	0
V2a	V	0.0099(18)	0.031(3)	0.019(2)	0.004(6)	0
P2a	P	0.0099(18)	0.031(3)	0.019(2)	0.004(6)	0

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	0.00000	0.26800	0.00000

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

Modulation code	Atom site label	Wave vector code
V1ao1	V1a	1
P1ao1	P1a	1
O11ao1	O11a	1
O13ao1	O13a	1
V2ao1	V2a	1
P2ao1	P2a	1
O21ao1	O21a	1
O22ao1	O22a	1
O23ao1	O23a	1

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

Modulation code	Cosine coefficient	Sine coefficient
V1ao1	0	0.4927
P1ao1	0	0.4927
O11ao1	0	0.4927
O13ao1	0	0.4927
V2ao1	-0.1742	-0.2411
P2ao1	-0.1742	-0.2411
O21ao1	-0.1742	-0.2411
O22ao1	-0.1742	-0.2411
O23ao1	-0.1742	-0.2411

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Bix1	Bi	x	1
Biy1	Bi	y	1
Biz1	Bi	z	1
Cux1	Cu	x	1
Cuy1	Cu	y	1
Cuz1	Cu	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
V1ax1	V1a	x	1
V1ay1	V1a	y	1
V1az1	V1a	z	1
P1ax1	P1a	x	1
P1ay1	P1a	y	1
P1az1	P1a	z	1
O11ax1	O11a	x	1
O11ay1	O11a	y	1
O11az1	O11a	z	1
O13ax1	O13a	x	1
O13ay1	O13a	y	1
O13az1	O13a	z	1
V2ax1	V2a	x	1
V2ay1	V2a	y	1
V2az1	V2a	z	1
P2ax1	P2a	x	1
P2ay1	P2a	y	1
P2az1	P2a	z	1
O21ax1	O21a	x	1
O21ay1	O21a	y	1
O21az1	O21a	z	1
O22ax1	O22a	x	1
O22ay1	O22a	y	1
O22az1	O22a	z	1
O23ax1	O23a	x	1
O23ay1	O23a	y	1
O23az1	O23a	z	1

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

Modulation code	Cosine coefficient	Sine coefficient
Bix1	0	0.01584(8)
Biy1	0.02068(16)	0
Biz1	0	0
Cux1	0	0.00556(18)
Cuy1	-0.0155(3)	0
Cuz1	0	0.0111(3)
O1x1	0	0.0175(9)
O1y1	0	0.0010(16)
O1z1	0.0028(14)	0
V1ax1	0	0.001(3)
V1ay1	-0.039(3)	0
V1az1	0	0
P1ax1	0	0.001(3)
P1ay1	-0.039(3)	0
P1az1	0	0
O11ax1	0	0.001(3)
O11ay1	-0.031(4)	0
O11az1	0	0
O13ax1	-0.0049(15)	0.001(3)
O13ay1	-0.048(4)	0
O13az1	0	0
V2ax1	-0.005(4)	0.000(4)
V2ay1	-0.034(7)	-0.012(9)
V2az1	0	0
P2ax1	-0.005(4)	0.000(4)
P2ay1	-0.034(7)	-0.012(9)
P2az1	0	0
O21ax1	-0.005(4)	0.000(4)
O21ay1	0.018(9)	0.041(11)
O21az1	0	0
O22ax1	0.017(4)	0.022(5)
O22ay1	-0.051(7)	-0.030(10)
O22az1	0	0
O23ax1	-0.014(4)	-0.009(4)
O23ay1	-0.051(7)	-0.030(10)
O23az1	0	0

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

Modulation code	Atom site label	Tensor element	Wave vector code
BiU111	Bi	U11	1
BiU221	Bi	U22	1
BiU331	Bi	U33	1
BiU121	Bi	U12	1
BiU131	Bi	U13	1
BiU231	Bi	U23	1

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

Modulation code	Cosine coefficient	Sine coefficient
BiU111	0	-0.0045(5)
BiU221	0	0.0015(4)
BiU331	0	-0.0035(6)
BiU121	-0.0015(4)	0
BiU131	0	0
BiU231	0	0

Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu2+ Two-Leg Ladder Systems