(IUCr) Lithium manganese(II) diaquaborophosphate monohydrate

Volume 64
Part 8
Page i46
August 2008

Received 23 May 2008
Accepted 23 June 2008
Online 5 July 2008

Key indicators
Single-crystal X-ray study
T = 295 K
Mean (Mn-O) = 0.004 Å
H completeness 67%
Disorder in main residue
R = 0.040
wR = 0.097
Data-to-parameter ratio = 14.5
Details

Lithium manganese(II) diaquaborophosphate monohydrate

Rong-Chuan Zhuang,^a Xue-Yun Chen ^b 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, and ^bDepartment of Chemistry and Biochemical Engineering, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, People's Republic of China
Correspondence e-mail: jxmi@xmu.edu.cn

The title compound, LiMn(H₂O)₂[BP₂O₈]·H₂O, is built up of an open framework of helical borophosphate ribbons interconnected by MnO₄(H₂O)₂ octahedra, forming one-dimensional channels along [001] occupied by Li⁺ cations and disordered H₂O molecules (site occupancy 0.5). The Li cations reside in two partially occupied sites [occupancies = 0.42 (3) and 0.289 (13)] near the helices.

Related literature

For related structures, see: Boy & Kniep (2001a,b) for LiCu(H₂O)₂[BP₂O₈]·(H₂O) and LiZn(H₂O)₂[BP₂O₈]·H₂O; Ge et al. (2003) for LiCd(H₂O)₂[BP₂O₈]·H₂O; Lin et al. (2008) for LiMg(H₂O)₂[BP₂O₈]·H₂O. For related literature, see: Ewald et al. (2006); Kniep et al. (1997).

Experimental

Crystal data

LiMn(H₂O)₂[BP₂O₈]·H₂O
M_r = 316.68
Hexagonal, P 6₅ 22
a = 9.5765 (4) Å
c = 15.857 (1) Å
V = 1259.4 (1) Å³
Z = 6
Mo K radiation
= 2.01 mm^-1
T = 295 (2) K
0.16 × 0.12 × 0.12 mm

Data collection

Rigaku AFC-7 CCD diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) T_min = 0.740, T_max = 0.795
9731 measured reflections
1230 independent reflections
1223 reflections with I > 2(I)
R_int = 0.032

Refinement

R[F² > 2(F²)] = 0.040
wR(F²) = 0.097
S = 1.19
1230 reflections
85 parameters
1 restraint
Only H-atom coordinates refined
_max = 0.61 e Å^-3
_min = -0.44 e Å^-3
Absolute structure: Flack (1983), 443 Friedel pairs
Flack parameter: -0.01 (4)

Table 1
Selected geometric parameters (Å, °)

Mn1-O4ⁱ	2.133 (3)
Mn1-O3	2.139 (3)
Mn1-O5	2.311 (4)
P1-O3	1.504 (3)
P1-O4	1.510 (3)
P1-O1ⁱⁱ	1.553 (3)
P1-O2ⁱⁱⁱ	1.560 (2)
O5-H1	0.82 (7)
O5-H2	0.81 (2)
B1-O1^iv	1.463 (4)
B1-O2ⁱⁱ	1.470 (4)
Li1-O5ⁱⁱ	2.111 (4)
Li1-O3ⁱⁱ	2.112 (17)
Li2-O6^v	1.95 (3)
Li2-O6^vi	1.98 (3)
Li2-O4^v	2.11 (3)
Li2-O5^vii	2.18 (3)

B1^viii-O1-P1ⁱⁱ	129.4 (2)
B1-O2-P1^ix	131.1 (2)
P1-O3-Mn1	128.38 (17)
Symmetry codes: (i) $[y, -x+y+1, z+{\script{1\over 6}}]$ ; (ii) $[-y+1, -x+1, -z+{\script{1\over 6}}]$ ; (iii) x-y, -y+1, -z; (iv) $[-y+1, -x, -z+{\script{1\over 6}}]$ ; (v) $[-x+y+1, y, -z+{\script{1\over 2}}]$ ; (vi) $[y, x, -z+{\script{2\over 3}}]$ ; (vii) $[y, -x+y, z+{\script{1\over 6}}]$ ; (viii) x-1, y, z; (ix) x-y+1, -y+1, -z.

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O5-H1O4^x	0.83 (7)	2.09 (7)	2.878 (5)	159.80
O5-H2O2ⁱ	0.81 (4)	2.09 (5)	2.845 (5)	155.74
Symmetry codes: (i) $[y, -x+y+1, z+{\script{1\over 6}}]$ ; (x) $[-x+y, y, -z+{\script{1\over 2}}]$ .

Data collection: CrystalClear (Rigaku, 2005); 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, 2005) 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: MG2052 ).

Acknowledgements

This project was supported by a fund from the National Natural Science Foundation of China (No. 40472027).

References

Boy, I. & Kniep, R. (2001a). Z. Kristallogr. New Cryst. Struct. 216, 7-8.
Boy, I. & Kniep, R. (2001b). Z. Kristallogr. New Cryst. Struct. 216, 9-10.
Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Dowty, E. (2004). ATOMS. Shape Software, Kingsport, Tennessee, USA.
Ewald, B., Prots, Yu., Kudla, C., Grünner, D., Cardoso-Gil, R. & Kniep, R. (2006). Chem. Mater. 18, 673-679.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Ge, M.-H., Mi, J.-X., Huang, Y.-X., Zhao, J.-T. & Kniep, R. (2003). Z. Kristallogr. New Cryst. Struct. 218, 273-274.
Kniep, R., Will, H.-G., Boy, I. & Röhr, C. (1997). Angew. Chem. Int. Ed. Engl. 36, 1013-1014.
Lin, J.-R., Huang, Y.-X., Wu, Y.-H. & Zhou, Y. (2008). Acta Cryst. E64, i39-i40.
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

inorganic compounds