Cerium(III) dihydroxidohexa­oxidotetra­borate chloride

Sun, W.; Zhao, B.-C.; Huang, Y.-X.; Mi, J.-X.

doi:10.1107/S1600536812002875

Volume 68
Part 2
Page i17
February 2012

Received 6 December 2011
Accepted 23 January 2012
Online 31 January 2012

Key indicators
Single-crystal X-ray study
T = 295 K
Mean (B-O) = 0.007 Å
R = 0.020
wR = 0.051
Data-to-parameter ratio = 11.4
Details

Cerium(III) dihydroxidohexaoxidotetraborate chloride

Wei Sun,^a Biao-Chun Zhao,^a Ya-Xi Huang ^a and Jin-Xiao Mi ^a ^*

^aDepartment of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen 361005, Fujian Province, People's Republic of China
Correspondence e-mail: jxmi@xmu.edu.cn

The crystal structure of the title compound, Ce[B₄O₆(OH)₂]Cl, is built from polyborate sheets parallel to the (001) plane. These sheets stack along the [001] direction and are linked by Ce atoms exhibiting an CeO₈Cl₂ coordination sphere. O-HO and O-HCl hydrogen bonds additionally stabilize the structural set-up. The polyborate sheet is made up of zigzag borate chains running along the [ $[\overline{1}]$ 10] direction. These zigzag chains are interconnected by shared O-vertices, resulting in a two-dimensional layer with nine-membered rings. All B and O atoms (except for the terminal OH atoms) lie in the nearly planar sheets of polyborates, leading to their isotropic atomic displacement parameters being significantly smaller than usual. This may be attributed to the fact that the atomic displacement parameters correlate not only with their atomic masses but with their coordination environments also.

Related literature

For background to borate compounds and their applications, see: Burns et al. (1995); Chen et al. (1985); Zhao et al. (1990); Sun, Sun et al. (2010); Sun, Zhou et al. (2010). For isotypic structures, see: Belokoneva et al. (2002) for Ln[B₄O₆(OH)₂]Cl (Ln = Pr, Nd).

Experimental

Crystal data

Ce[B₄O₆(OH)₂]Cl
M_r = 348.83
Monoclinic, C c
a = 6.5169 (11) Å
b = 11.245 (2) Å
c = 9.7575 (17) Å
= 105.284 (3)°
V = 689.8 (2) Å³
Z = 4
Mo K radiation
= 7.00 mm^-1
T = 295 K
0.16 × 0.07 × 0.03 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001) T_min = 0.401, T_max = 0.818
2825 measured reflections
1532 independent reflections
1523 reflections with I > 2(I)
R_int = 0.022

Refinement

R[F² > 2(F²)] = 0.020
wR(F²) = 0.051
S = 1.00
1532 reflections
134 parameters
10 restraints
All H-atom parameters refined
_max = 0.53 e Å^-3
_min = -1.64 e Å^-3
Absolute structure: Flack (1983), 716 Friedel pairs
Flack parameter: 0.034 (19)

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O8-H1O1ⁱ	0.82 (2)	2.43 (7)	2.859 (5)	114 (6)
O8-H1Cl1ⁱⁱ	0.82 (2)	2.52 (5)	3.219 (4)	145 (7)
O7-H2O4ⁱⁱ	0.83 (2)	2.13 (6)	2.860 (6)	148 (10)
O7-H2Cl1ⁱⁱ	0.83 (2)	2.81 (11)	3.220 (4)	112 (9)
Symmetry codes: (i) $[x, -y+1, z+{\script{1\over 2}}]$ ; (ii) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2495 ).

Acknowledgements

This work was supported by the National Natural Science Foundation of China (grant No. 40972035), the Natural Science Foundation of Fujian Province of China (grant No. 2010 J01308) and the Scientific and Technological Innovation Platform of Fujian Province (grant No. 2009 J1009).

References

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Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2001). SAINT, SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Burns, P. C., Grice, J. D. & Hawthorne, F. C. (1995). Can. Mineral. 33, 1131-1151.
Chen, C. T., Wu, B. C., Jiang, A. D. & You, G. M. (1985). Sci. Sin. B, 15, 235-243.
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Flack, H. D. (1983). Acta Cryst. A39, 876-881.
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inorganic compounds