(IUCr) Lithium diaquamagnesium catena-borodiphosphate(V) monohydrate, LiMg(H2O)2[BP2O8]·H2O, at 173 K

Volume 64
Part 6
Pages i39-i40
June 2008

Received 5 May 2008
Accepted 20 May 2008
Online 24 May 2008

Key indicators
Single-crystal X-ray study
T = 173 K
Mean (Mg-O) = 0.003 Å
H completeness 67%
Disorder in main residue
R = 0.037
wR = 0.093
Data-to-parameter ratio = 17.9
Details

Lithium diaquamagnesium catena-borodiphosphate(V) monohydrate, LiMg(H₂O)₂[BP₂O₈]·H₂O, at 173 K

Jin-Ru Lin,^a Ya-Xi Huang,^a ^* Yu-Huan Wu ^a and Yan Zhou ^a

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

The crystal structure of LiMg(H₂O)₂[BP₂O₈]·H₂O consists of tubular structural units, built from tetrahedral ¹{[BP₂O₈]^3-} borophosphate ribbons and (LiO₄)_n helices running along [001], which are interconnected by MgO₄(H₂O)₂ octahedra, forming a three-dimensional network structure with one-dimensional channels along [001] in which the water molecules are located. The water molecule in the channel is significantly displaced by up to 0.3 Å from the special position 6b (..2) to a half-occupied general position. Mg, B and one Li atom all lie on twofold axes. Of the two Li positions, one is at a special position 6b (..2), while the other is at a general position; both are only half-occupied.

Related literature

For NaMg(H₂O)₂[BP₂O₈]·H₂O and KMg(H₂O)₂[BP₂O₈]·H₂O, see: Kniep et al. (1997). For LiCu(H₂O)₂[BP₂O₈]·(H₂O) and LiZn(H₂O)₂[BP₂O₈]·H₂O, see: Boy & Kniep (2001a,b). For LiCd(H₂O)₂[BP₂O₈]·H₂O, see: Ge et al. (2003).

Experimental

Crystal data

LiMg(H₂O)₂[BP₂O₈]·H₂O
M_r = 286.05
Hexagonal, P 6₅ 22
a = 9.4139 (1) Å
c = 15.7113 (3) Å
V = 1205.82 (3) Å³
Z = 6
Mo K radiation
= 0.67 mm^-1
T = 173 (2) K
0.16 × 0.07 × 0.07 mm

Data collection

Oxford Diffraction Gemini R Ultra CCD area-detector diffractometer
Absorption correction: numerical (CrysAlis RED; Oxford Diffraction, 2005 $[Oxford Diffraction (2005). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ) T_min = 0.900, T_max = 0.954
3404 measured reflections
1343 independent reflections
1142 reflections with I > 2(I)
R_int = 0.033

Refinement

R[F² > 2(F²)] = 0.037
wR(F²) = 0.092
S = 1.06
1343 reflections
75 parameters
H-atom parameters not refined
_max = 0.74 e Å^-3
_min = -0.55 e Å^-3
Absolute structure: Flack (1983), 410 Friedel pairs
Flack parameter: -0.1 (2)

Table 1
Selected geometric parameters (Å, °)

P1-O3	1.501 (2)
P1-O4	1.5033 (19)
P1-O1ⁱ	1.558 (2)
P1-O2ⁱⁱ	1.5632 (17)
Mg1-O4ⁱ	2.042 (2)
Mg1-O3ⁱⁱⁱ	2.0590 (17)
Mg1-O5	2.179 (2)
B1-O1ⁱⁱ	1.461 (3)
B1-O2^iv	1.469 (3)
Li1-O3^v	2.113 (12)
Li1-O5^v	2.135 (2)
Li1-O6^vi	2.35 (2)
Li2-O6^vii	1.82 (2)
Li2-O4^vii	2.08 (2)
Li2-O6^viii	2.08 (2)
Li2-O5^ix	2.10 (2)

B1^x-O1-P1^x	128.00 (16)
B1-O2-P1ⁱⁱ	130.40 (17)
P1-O3-Mg1	130.05 (11)
Symmetry codes: (i) $[y, -x+y+1, z+{\script{1\over 6}}]$ ; (ii) x-y+1, -y+2, -z; (iii) $[-x+y, y, -z+{\script{1\over 2}}]$ ; (iv) $[-y+2, -x+2, -z+{\script{1\over 6}}]$ ; (v) $[-y+1, -x+1, -z+{\script{1\over 6}}]$ ; (vi) $[x-y, x, z-{\script{1\over 6}}]$ ; (vii) $[-x+y+1, y, -z+{\script{1\over 2}}]$ ; (viii) $[y, x, -z+{\script{2\over 3}}]$ ; (ix) $[y, -x+y, z+{\script{1\over 6}}]$ ; (x) $[x-y+1, x, z-{\script{1\over 6}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O5-H1O4ⁱⁱⁱ	0.86	2.09	2.852 (3)	148
O5-H2O2^xi	0.88	1.98	2.779 (3)	151
O5-H2O3^v	0.88	2.46	3.198 (3)	142
Symmetry codes: (iii) $[-x+y, y, -z+{\script{1\over 2}}]$ ; (v) $[-y+1, -x+1, -z+{\script{1\over 6}}]$ ; (xi) $[y-1, -x+y, z+{\script{1\over 6}}]$ .

Data collection: CrysAlis CCD (Oxford Diffraction, 2005 $[Oxford Diffraction (2005). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2005 $[Oxford Diffraction (2005). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1997-2004) 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: BR2074 ).

Acknowledgements

This project was supported by 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. (1997-2004). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Dowty, E. (2004). ATOMS for Windows. Shape Software, Kingsport, Tennessee, USA.
Ewald, B., Huang, Y.-X., Kniep, R. (2007). Z. Anorg. Allg. Chem. 633, 1517-1540.
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. 36, 1013-1014.
Oxford Diffraction (2005). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

inorganic compounds

Lithium diaquamagnesium catena-borodiphosphate(V) monohydrate, LiMg(H2O)2[BP2O8]·H2O, at 173 K