[sdpd] Re: Li3RuO4

["Dr. Michael Berndt" <berndt... @crystalimpact.com>]

Dear Armel,

Li3RuO4 was published by T.S.Bush, C.R.A. Catlow and P.D. Battle in
J.Mater.Chem (1995) 5, 1269-1272

Published Crystal Structure Data:

HMS P12/a1
CEL 5.10555(8) 5.85403(7) 5.10587(6) 90 110.039(1) 90
COO Li1    2e  3/4         .579(3)     0
COO Li2    2f  3/4         .816(3)     1/2
COO Li3    2f  3/4         .454(3)     1/2
COO Ru     2e  1/4         .8645(2)    0
COO O1     4g  .012(3)     .6292(7)    .749(3)
COO O2     4g  .498(3)     .1156(7)    .227(3)

This information was taken from the PAULING's FILE Inorganic Materials
Database, which is part of the PAULING's FILE project. See
http://www.crystalimpact.com/pauling for details.

Best wishes

Michael Berndt

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Dr. Michael Berndt
CRYSTAL IMPACT
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-----Ursprüngliche Nachricht-----
Von: Armel Le Bail <armel... @fluo.univ-lemans.fr>
An: sdpd... @egroups.com <sdpd... @egroups.com>
Datum: Mittwoch, 7. Juli 1999 09:19
Betreff: [sdpd] Li3RuO4


>Li3RuO4 is cited a lot in the quite interesting book
>"Computer Modelling in Inorganic Crystallography"
>edited by C.R.A. Catlow (Academic Press). The
>structure was determined ab initio from powder
>diffraction data employing a genetic algorithm/energy
>minimization techniques. I do not understand exactly
>why this structure, which looks simple on figures in the
>book, could not be solved by conventional techniques
>("had previously eluded structure determination").
>
>No trace of the atomic coordinates in ICSD (1998-2)
>for this structure published in 1995 (J. Mater Chem, 5, 1269).
>
>Can somebody send the crystal structure characteristics
>(cell parameters, space group, atomic coordinates) ?
>
>Thanks in advance,
>
>
>Armel Le Bail - Universite du Maine, Laboratoire des Fluorures,
>CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
>http://www.cristal.org/