Nickel bis­muth boride, Ni23-xBixB6 [x = 2.44 (1)]

Berthebaud, D.; Sato, A.; Mori, T.

doi:10.1107/S1600536811000894

Volume 67
Part 2
Page i17
February 2011

Received 2 November 2010
Accepted 6 January 2011
Online 15 January 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (Ni-B) = 0.004 Å
Disorder in main residue
R = 0.020
wR = 0.045
Data-to-parameter ratio = 15.7
Details

Nickel bismuth boride, Ni_23-xBi_xB₆ [x = 2.44 (1)]

David Berthebaud,^a Akira Sato ^a and Takao Mori ^a ^*

^aNational Institute for Materials Science, Namiki 1-1, Tsukuba, 305-0044 Japan
Correspondence e-mail: mori.takao@nims.go.jp

The [tau] -boride Ni_23-xBi_xB₆ [x = 2.44 (1)] adopts a ternary variant of the cubic Cr₂₃C₆-type structure, with Ni₈ cubes and Ni₁₂ cuboctahedra arranged in a NaCl-type pattern. Two of the four independent metal sites (8c, $[\overline{4}]$ 3m symmetry; 4a, m $[\overline{3}]$ m symmetry) are occupied by a mixture of Ni and Bi atoms in a 0.106 (6):0.894 (6) and a 0.350 (7):0.650 (7) ratio, respectively.

Related literature

For the structure of Cr₂₃C₆, see: Westgren (1933). For other examples of [tau] -borides, which have more than 80 representatives, see: Villars & Calvert (1985). For ternary ordered variants, see: Hillebrecht & Ade (1998) for M₂₀M'₃B₆; Veremchuk et al. (2009) for M₂₁M'₂B₆. For isotypic cobalt-containing solid solutions Co_23-_xM'_xB₆, see: Kotzott et al. (2009).

Experimental

Crystal data

Ni_20.56Bi_2.44B₆
M_r = 1780.35
Cubic, $[F m \overline 3m ]$
a = 10.575 (5) Å
V = 1182.6 (10) Å³
Z = 4
Mo K radiation
= 67.81 mm^-1
T = 293 K
0.10 × 0.08 × 0.06 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1999) T_min = 0.010, T_max = 0.067
6672 measured reflections
236 independent reflections
235 reflections with I > 2(I)
R_int = 0.044

Refinement

R[F² > 2(F²)] = 0.020
wR(F²) = 0.045
S = 1.16
236 reflections
15 parameters
_max = 2.18 e Å^-3
_min = -2.22 e Å^-3

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: MG2107 ).

Acknowledgements

This work was supported in part by a grant from AOARD (AOARD 104144).

References

Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (1999). SMART, SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
Hillebrecht, H. & Ade, M. (1998). Angew. Chem. Int. Ed. 37, 935-938.
Kotzott, D., Ade, M. & Hillebrecht, H. (2009). J. Solid State Chem. 182, 538-546.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Veremchuk, I., Gumeniuk, R., Prots, Yu., Schnelle, W., Burkhardt, U., Rosner, H., Kuz'ma, Yu., & Leithe-Jasper, A. (2009). Solid State Sci. 11, 507-512.
Villars, P. & Calvert, L. D. (1985). Pearson's Handbook of Crystallographic Data for Intermetallics Phases. Metals Park, Ohio: American Society for Metals.
Westgren, A. (1933). Nature (London), 132, 480-481.

inorganic compounds