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=200568 Help
TitlePyroelectric Na (H3 O) (I (O H)3 O3. Room temperature crystal structure.
AuthorsAbrahams, S.C.;Bernstein, J.L.
ReferenceIC&volume=69&fpage=423&details=yes target=icsd_help>Journal of Chemical Physics (1978) 69, 423-423
Link XRef SCOPUS Google
CompoundH6 I1 Na1 O7 - Sodium oxonium trihydrogenhexaoxoiodate(vii) [ABX7] [hR15] [b2 a3] []
Cell6.04272(6), 6.04272(6), 13.2317(1), 90., 90., 120.
R3H (146) V=418.42
RemarksR=0.015000 : D
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.
Occupancy of h(1) refined because of problems refining the temp

Atom (site) Oxid. x, y, z, B, Occupancy
I1(3a)7
Na1(3a)1
O1(3a)-2
O2(9b)-2
O3(9b)-2
H1(9b)1
H2(9b)1
H3(9b)1
00001
000.6301
000.4401
0.010.750.9101.
0.940.230.0701.
0.760.720.411.9(0.41
0.120.860.862.(11
00.59
Atom (site) Oxid. Beta11, Beta22, Beta33, Beta12, Beta13, Beta23
I1(3a)7
Na1(3a)1
O1(3a)-2
O2(9b)-2
O3(9b)-2
H1(9b)1
H2(9b)1
H3(9b)1
0.000.000.000.0000
0.010.010.000.0000
0.000.000.000.0000
0.010.010.000.00-.00-.00
0.010.000.000.000.00-.00
000000
000000
000000

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).