(IUCr) Trilithium scandium bis(orthoborate)

Volume 64
Part 6
Page i38
June 2008

Received 8 May 2008
Accepted 15 May 2008
Online 21 May 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (O-B) = 0.002 Å
R = 0.017
wR = 0.059
Data-to-parameter ratio = 9.2
Details

Trilithium scandium bis(orthoborate)

Lizhong Mao,^a Tianyong Zhou ^a and Ning Ye ^a ^*

^aFujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China
Correspondence e-mail: nye@fjirsm.ac.cn

Single crystals of the title compound, Li₃Sc(BO₃)₂, have been obtained by spontaneous nucleation from a high-temperature melt. The title compound adopts a framework structure and is composed of distorted [ScO₆] octahedra, [LiO₄] tetrahedra, [LiO₄] rectangles and isolated [BO₃] triangles. Except for the Sc and one Li atom (both on inversion centres), all atoms are in general positions.

Related literature

For a review of structural data of BO₃ groups, see: Zobetz (1982). For sodium scandium borates, see: Becker & Held (2001); Zhang et al. (2006).

Experimental

Crystal data

Li₃Sc(BO₃)₂
M_r = 183.4
Monoclinic, P 2₁ /n
a = 4.7831 (17) Å
b = 5.954 (2) Å
c = 8.163 (3) Å
= 90.702 (9)°
V = 232.44 (15) Å³
Z = 2
Mo K radiation
= 1.53 mm^-1
T = 293 (2) K
0.12 × 0.10 × 0.10 mm

Data collection

Rigaku Mercury CCD diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000) T_min = 0.833, T_max = 0.858
1734 measured reflections
534 independent reflections
518 reflections with I > 2(I)
R_int = 0.015

Refinement

R[F² > 2(F²)] = 0.017
wR(F²) = 0.058
S = 1.10
534 reflections
58 parameters
_max = 0.28 e Å^-3
_min = -0.23 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Sc-O1	2.0854 (12)
Sc-O2ⁱ	2.1101 (12)
Sc-O3ⁱ	2.1197 (13)
Li1-O2	2.0107 (12)
Li1-O1ⁱⁱ	2.1173 (12)
Li2-O1ⁱⁱⁱ	1.896 (3)
Li2-O2	1.946 (3)
Li2-O3^iv	1.983 (3)
Li2-O3ⁱ	2.137 (3)
B-O2	1.376 (2)
B-O3^v	1.384 (2)
B-O1^vi	1.385 (2)

O2-B-O3^v	122.09 (14)
O2-B-O1^vi	119.13 (14)
O3^v-B-O1^vi	118.72 (14)
Symmetry codes: (i) -x, -y, -z; (ii) x, y-1, z; (iii) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iv) $[x-{\script{1\over 2}}, -y-{\script{1\over 2}}, z+{\script{1\over 2}}]$ ; (v) $[x+{\script{1\over 2}}, -y-{\script{1\over 2}}, z+{\script{1\over 2}}]$ ; (vi) -x+1, -y, -z.

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2004); software used to prepare material for publication: enCIFer (Allen et al., 2004).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2180 ).

Acknowledgements

This project was supported by the National Science Foundation of China (grant No. 60608018).

References

Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.
Becker, P. & Held, P. (2001). Z. Krist. New Cryst. Struct. 216, 35..
Brandenburg, K. (2004). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Rigaku (2000). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zhang, Y., Ye, N. & Keszler, D. A. (2006). Acta Cryst. E62, i266-i268.
Zobetz, E. (1982). Z. Kristallogr. 160, 81-92.

inorganic compounds