Crystallography Open Database

Information card for entry 4106144

Preview

Coordinates	4106144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B6 Cl K3 O10
Calculated formula	B6 Cl K3 O10
Title of publication	K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge
Authors of publication	Hongping Wu; Shilie Pan; Kenneth R. Poeppelmeier; Hongyi Li; Dianzeng Jia; Zhaohui Chen; Xiaoyun Fan; Yun Yang; James M. Rondinelli; Haosu Luo
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7786 - 7790
a	10.0624 ± 0.0014 Å
b	10.0624 ± 0.0014 Å
c	8.8361 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	774.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.0143
Residual factor for significantly intense reflections	0.0138
Weighted residual factors for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.0323
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106144.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106144.cif
52935	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106144 via cif-deposit CGI script.	4106144.cif