Cs(2)Bi(PO(4))(WO(4)).

Dicaesium bis-muth(III) phosphate(V) tungstate(VI), Cs(2)Bi(PO(4))(WO(4)), has been synthesized during complex investigation in a molten pseudo-quaternary Cs(2)O-Bi(2)O(3)-P(2)O(5)-WO(3) system. It is isotypic with K(2)Bi(PO(4))(WO(4)). The three-dimensional framework is built up from [Bi(PO(4))(WO(4))] nets, which are organized by adhesion of [BiPO(4)] layers and [WO(4)] tetra-hedra above and below of those layers. The inter-stitial space is occupied by Cs atoms. Bi, W and P atoms lie on crystallographic twofold axes.

Related literature

For the isotypic potassium analogue, see: Zatovsky et al. (2006 ▶). For a related structure, see: Terebilenko et al. (2008 ▶). For caesium coordination, see Borel et al. (2000 ▶); Yakubovich et al. (2006 ▶)

Experimental

Crystal data

Cs2Bi(PO4)(WO4)

M = 817.61

Orthorhombic,

a = 21.3144 (10) Å

b = 12.6352 (5) Å

c = 7.1412 (3) Å

V = 1923.21 (14) Å3

Z = 8

Mo Kα radiation

μ = 37.87 mm−1

T = 293 K

0.08 × 0.07 × 0.05 mm

Data collection

Oxford Diffraction XCalibur-3 diffractometer

Absorption correction: multi-scan (Blessing, 1995 ▶) T min = 0.061, T max = 0.174 (expected range = 0.053–0.151)

10697 measured reflections

1396 independent reflections

1227 reflections with I > 2σ(I)

R int = 0.156

Refinement

R[F 2 > 2σ(F 2)] = 0.052

wR(F 2) = 0.115

S = 1.21

1396 reflections

61 parameters

Δρmax = 2.17 e Å−3

Δρmin = −2.63 e Å−3

Data collection: CrysAlis CCD (Oxford Diffraction, 2006 ▶); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2006 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶) and enCIFer (Allen et al., 2004 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053680903147X/br2113sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680903147X/br2113Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Cs2Bi(PO4)(WO4)	F(000) = 2768
Mr = 817.61	Dx = 5.648 Mg m−3
Orthorhombic, Ibca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2b 2c	Cell parameters from 10697 reflections
a = 21.3144 (10) Å	θ = 3.2–30.0°
b = 12.6352 (5) Å	µ = 37.87 mm−1
c = 7.1412 (3) Å	T = 293 K
V = 1923.21 (14) Å3	Prism, colourless
Z = 8	0.08 × 0.07 × 0.05 mm

Oxford Diffraction XCalibur-3 diffractometer	1396 independent reflections
Radiation source: fine-focus sealed tube	1227 reflections with I > 2σ(I)
graphite	Rint = 0.156
φ and ω scans	θmax = 30.0°, θmin = 3.2°
Absorption correction: multi-scan (Blessing, 1995)	h = −27→29
Tmin = 0.061, Tmax = 0.174	k = −17→17
10697 measured reflections	l = −10→10

Refinement on F2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.052	Secondary atom site location: difference Fourier map
wR(F2) = 0.115	w = 1/[σ2(Fo2) + (0.0396P)2 + 22.3992P] where P = (Fo2 + 2Fc2)/3
S = 1.21	(Δ/σ)max < 0.001
1396 reflections	Δρmax = 2.17 e Å−3
61 parameters	Δρmin = −2.63 e Å−3

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Bi1	0.25	0.58662 (4)	0	0.01381 (17)
Cs1	0.09029 (3)	0.83471 (6)	0.21999 (11)	0.0233 (2)
W1	0.09279 (3)	0.5	0.25	0.01566 (18)
P1	0.25	0.8232 (3)	0	0.0081 (6)
O1	0.2413 (4)	0.8984 (6)	0.1675 (11)	0.0204 (17)
O2	0.3072 (4)	0.7487 (6)	0.0220 (11)	0.0173 (15)
O3	0.1403 (4)	0.5328 (8)	0.0513 (13)	0.0258 (18)
O4	0.0440 (4)	0.3925 (8)	0.1847 (13)	0.031 (2)

	U11	U22	U33	U12	U13	U23
Bi1	0.0116 (3)	0.0135 (3)	0.0162 (3)	0	−0.00033 (18)	0
Cs1	0.0166 (4)	0.0290 (4)	0.0243 (4)	0.0014 (3)	−0.0003 (2)	0.0005 (3)
W1	0.0107 (3)	0.0162 (3)	0.0201 (3)	0	0	0.0007 (2)
P1	0.0077 (15)	0.0086 (13)	0.0080 (15)	0	−0.0014 (10)	0
O1	0.034 (5)	0.015 (3)	0.012 (4)	−0.004 (3)	0.002 (3)	−0.003 (3)
O2	0.013 (4)	0.017 (3)	0.021 (4)	−0.001 (3)	0.000 (3)	0.003 (3)
O3	0.013 (4)	0.036 (5)	0.028 (4)	−0.007 (4)	−0.004 (3)	0.006 (4)
O4	0.020 (5)	0.032 (5)	0.040 (5)	−0.013 (4)	0.007 (4)	−0.013 (4)

Bi1—O2	2.388 (8)	Cs1—O4viii	3.111 (10)
Bi1—O2i	2.388 (8)	Cs1—O4ix	3.140 (9)
Bi1—O1ii	2.389 (8)	Cs1—O1	3.338 (9)
Bi1—O1iii	2.389 (8)	Cs1—O3ix	3.339 (9)
Bi1—O3i	2.463 (8)	W1—O4	1.774 (9)
Bi1—O3	2.463 (8)	W1—O4viii	1.774 (9)
Bi1—O1iv	2.669 (8)	W1—O3viii	1.792 (9)
Bi1—O1v	2.669 (8)	W1—O3	1.792 (9)
Cs1—O2i	2.990 (8)	P1—O1	1.539 (8)
Cs1—O4vi	3.031 (9)	P1—O1i	1.539 (8)
Cs1—O2ii	3.046 (8)	P1—O2i	1.549 (8)
Cs1—O3vii	3.088 (9)	P1—O2	1.549 (8)
?—?—?	?

Table 1

Selected bond lengths (Å)

Bi1—O2	2.388 (8)
Bi1—O1i	2.389 (8)
Bi1—O3ii	2.463 (8)
Bi1—O1iii	2.669 (8)
Cs1—O2ii	2.990 (8)
Cs1—O4iv	3.031 (9)
Cs1—O2i	3.046 (8)
Cs1—O3v	3.088 (9)
Cs1—O4vi	3.111 (10)
Cs1—O4vii	3.140 (9)
Cs1—O1	3.338 (9)
Cs1—O3vii	3.339 (9)
W1—O4	1.774 (9)
W1—O3vi	1.792 (9)
P1—O1	1.539 (8)
P1—O1ii	1.539 (8)
P1—O2ii	1.549 (8)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .