Warning: Compilation failed: nothing to repeat at offset 0 in /srv/www/htdocs/icsd/dbconfig.php on line 84

Warning: Compilation failed: nothing to repeat at offset 0 in /srv/www/htdocs/icsd/dbconfig.php on line 85
ICSD for WWW : Details

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=280859 Help
TitleStructural modulation of molybdenyl iodate architectures by alkali metal cations in A Mo O3 (I O3) (A = K, Rb, Cs): a facile route to new polar materials with large SHG responses.
AuthorsSykora, R.E.;Ok, K.M.;Halasyamani, P.S.;Albrecht-Schmitt, T.E.
ReferenceJournal of the American Chemical Society (2002) 124, 1951-1957
Link XRef SCOPUS SCIRUS Google
CompoundCs1 I1 Mo1 O6 - Caesium iodato(V)trioxomolybdate [ABCX6] [oP36] [a9] []
Cell7.8633(5), 10.3920(6), 7.3869(5), 90., 90., 90.
PNA21 (33) V=603.62
RemarksR=0.020900 : TEM =193 :

Atom (site) Oxid. x, y, z, B, Occupancy
Cs1(4a)1
Mo1(4a)6
I1(4a)5
O1(4a)-2
O2(4a)-2
O3(4a)-2
O4(4a)-2
O5(4a)-2
O6(4a)-2
0.98556(5)-.61983(4)0.36763(5)01
0.99457(6)0.02870(4)0.59660(7)01
0.77498(4)-.23855(3)0.42833(7)01
1.1367(6)-.8542(4)0.5368(6)01
0.8098(6)0.1133(4)0.6288(6)01
0.9393(5)-.0135(4)0.3369(5)01
0.5732(5)-.1575(4)0.4160(7)01
0.8598(5)-.1562(4)0.6286(5)01
0.7169(5)-.3852(4)0.5446(6)01
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Cs1(4a)1
Mo1(4a)6
I1(4a)5
O1(4a)-2
O2(4a)-2
O3(4a)-2
O4(4a)-2
O5(4a)-2
O6(4a)-2
0.0211(2)0.0194(2)0.0176(2)0.00147(14)-.0013(2)-.00252(14)
0.0134(2)0.0105(2)0.0046(2)0.0002(2)-.0004(2)-.0010(2)
0.0106(2)0.0126(2)0.0072(2)-.00037(11)-.0004(2)0.0008(2)
0.026(2)0.018(2)0.011(2)-.006(2)-.002(2)0.003(2)
0.023(2)0.025(2)0.012(2)0.009(2)-.004(2)-.005(2)
0.017(2)0.020(2)0.006(2)-.001(2)-.003(2)0.000(2)
0.010(2)0.022(2)0.022(2)0.003(2)-.001(2)0.006(2)
0.019(2)0.018(2)0.007(2)-.002(2)-.002(2)-.003(2)
0.016(2)0.015(2)0.009(2)-.0020(15)0.001(2)0.0039(15)

Current PHP version: 4.3.8 - Current MySQL version: 4.0.21
Demo database
(The Full database will be used, if you are licensed, after the first query is entered)

Copying or publishing either the ICSD data or software without written permission is illegal.
The ICSD database is copyright © 2015 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).