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Refinement of the crystal structure of lithium nickel phosphate, LiNiP0 4

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Zeitschrift f ü r Kristallographie - N e w Crystal Structures 2 1 2

319

© by R. O l d e n b o u r g Verlag, M ü n c h e n 1997

Refinement of the crystal structure of lithium nickel phosphate, LiNiP0 4

S. A. Warda and S.-L. Lee

Philipps-Universität Marburg. Fachbereich Chemie. Hans-Meerwein-Str., D-35032 Marburg. Germany

Received December 17, 1996. transferred to 1st update of database ICSD in 1998, CSD-No. 402760

0 2 A

Table 1. Parameters used for the X-ray data collection

03E

Source of material: The compound was synthesized from N1NH4PO4 and L13PO4, the crystals were grown from a melt of L12SO4 (see ref. 2).

We succeded in obtaining crystals of L1NÌPO4 suitable for single crystal structural analysis. The data resulting from the structural determination are in agreement with the parameters reported pre- viously from powder diffraction data on the same compound (see réf. 1). The tetrahedral coordination spheres of the oxygen atoms typical for olivine structures are of great interest for our theoretical calculations. While Ol and 0 2 are coordinated by one P, two Li and one Ni, the 0 3 is surrounded by one P, one Li and two Ni (see figure).

Table 2. Final atomic coordinates and displacement parameters (in Â2)

Crystal: brown prism, size 0.10 χ 0.13 χ 0.35 mm Wavelength: Mo Ka radiation (0.71073 À)

μ: 74.38 cm"'

Diffractometer: Enraf Nonius CAD4

Scan mode: ω

Τ measurement'·

293 Κ

20ma*: 52.5°

N(hkl)unigue'·

307 Criterion for /<>: /o > 2 σ(/ο)

Ν (param)refineiT·

41

Programs: SHELXS-96, SHELXL-96, SHELXTL-96

L1NÌO4P, orthorhombic, Prima (No. 62), a =10.032(1) Â,

b =5.855(1) Â, c =4.681(1) Â, V =274.9 À

3

, Ζ =4, R(F) =0.036, RvrfF

2

) =0.0%.

Atom Site

X y ζ

í / l ! í/22 t/33 í/12

Un

1/23

Li 4a 0 0 0 0.011(4) 0.009(5) 0.012(4) -0.004(4) -0.004(3) -0.004(3)

Ni

4c

0.27563(6) 1/4 0.9828(1) 0.0048(7) 0.0056(6) 0.0065(6) 0 0.0000(2) 0

Ρ

4c

0.0944(1) 1/4 0.4177(3) 0.0047(8) 0.0052(8) 0.0042(8) 0 -0.0005(5) 0

O d )

4c

0.0998(3) 1/4 0.7422(8) 0.006(2) 0.009(2) 0.004(2) 0 -0.002(1) 0

0(2)

4c

0.4517(3) 1/4 0.2011(8) 0.007(2) 0.008(2) 0.008(2) 0 0.001(1) 0

0(3) 8d 0.1659(2) 0.0426(4) 0.2779(5) 0.008(1) 0.005(1) 0.006(1) 0.0011(8) 0.0018(8) 0.000(1)

References

1. Abrahams, I.; Easson, K. S.: Structure of Lithium Nickel Phosphate. Acta Crystallogr. C49 (1993) 925-926.

2. Lee, S.-L.: Spektrokopische und strukturelle Untersuchungen zur Bin- dungsvariabilität von Sauerstoff in festen Übergangsmetall verbindungen.

Dissertation, Universität Marburg, Germany 1996.

3. Sheldrick, G. M.: Phase Annealing in SHELX-90: Direct Methods for Larger Stuctures Acta Crystallogr AM (1990) 467-473.

4. Sheldrick, G. M.: SHELXL-96. ß-Test Version 03. Program for the Refine- ment of Crystal Structures. University of Göttingen, Germany 19%.

5. Sheldrick, G. M.: SHELXTL-96. Version 5.04. University of Göttingen, Germany 1996.

Abbildung

Table 1. Parameters used for the X-ray data collection

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