Crystallography Open Database

Information card for entry 4001077

Preview

Coordinates	4001077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	O5 Pb3 Se
Calculated formula	O5 Pb3 Se
Title of publication	Noncentrosymmetric Polar Oxide Material, Pb3SeO5: Synthesis, Characterization, Electronic Structure Calculations, and Structure−Property Relationships
Authors of publication	Kim, Sang-Hwan; Yeon, Jeongho; Halasyamani, P. Shiv
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	21
Pages of publication	5335
a	10.5211 ± 0.0013 Å
b	10.7151 ± 0.0013 Å
c	5.7452 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	647.68 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001077.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001077.cif
38961	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001077 via cif-deposit CGI script.	4001077.cif