ICSD for WWW

Details of the selected entries


1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=95571 Help
TitleStructure of nanocrystalline materials using atomic pair distribution function analysis: study of Li Mo S2.
AuthorsPetkov, V.;Billinge, S.J.L.;Larson, P.;Mahanti, S.D.;Vogt, T.;Rangan, K.K.;Kanatzidis, M.G.
ReferencePhysical Review, Serie 3. B - Condensed (2002) 65, 092-092
Link XRef SCOPUS Google
CompoundLi1 Mo1 S2 - Lithium molybdenum(III) sulfide [ABX2] [aP16] [i8] []
Cell6.963(1), 6.386(1), 6.250(1), 88.60, 89.07, 120.06
P1- (2) V=240.33
RemarksR=0.290000 : S
At least one temperature factor missing in the paper.
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
No R value given in the paper.

Atom (site) Oxid. x, y, z, B, Occupancy
Mo1(2i)3
Mo2(2i)3
S1(2i)-2
S2(2i)-2
S3(2i)-2
S4(2i)-2
Li1(2i)1
Li2(2i)1
0.910.720.4901
0.500.730.5101
0.660.560.7801
0.130.010.7701
0.690.070.7401
0.100.530.7501
0.030.740.0101
0.530.730.0001

Demo database


Copying or publishing either the ICSD data or software without written permission is illegal.
The ICSD database is copyright © 2018 by Fachinformationszentrum (FIZ) Karlsruhe
The PHP-mySQL WWW interface is copyright © 2003-2015 by Peter Hewat
The 3D crystal structure visualisation software, xtal-3d is copyright © 1994-2015 by Marcus Hewat
The PHP-JMOL drawing software is copyright © 2006-2015 by Alan Hewat
Please report technical problems with ICSD for WWW to alan.hewat[a]neutronoptics.com (Alan Hewat).