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=97271 Help
TitlePressure-induced phase transformation of kalicinite (K H C O3) at 2.8 GPa and local structural changes around hydrogen atoms.
AuthorsKagi, H.; Nagai, T.; Loveday, J.S.; Wada, C.; Parise, J.B.
ReferenceIC&volume=88&fpage=144&details=yes target=icsd_help>American Mineralogist (2003) 88, 144-145
Link XRef SCOPUS Google
CompoundC1 D1 K1 O3 - [Kalicinite] Potassium deuteriumcarbonate [ABX3] [mP24] [e6] []
Cell14.481(2), 5.510(1), 3.616(1), 90, 101.94(1), 90
P121/A1 (14) V=282.28
RemarksM =Kalicinite : N P =2300 : R
At least one temperature factor missing in the paper.
No R value given in the paper.

Atom (site) Oxid. x, y, z, B, Occupancy
K1(4e)1
C1(4e)4
D1(4e)1
O1(4e)-2
O2(4e)-2
O3(4e)-2
0.160.010.2801
0.120.530.8901
0.010.690.5601
0.190.530.1201
0.080.720.7001.00
0.080.320.7401

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).