Crystallography Open Database

Information card for entry 4001045

Preview

Coordinates	4001045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi14.32 O42 P7 Zn1.99
Calculated formula	Bi14.31 O41 P7 Zn1.9936
Title of publication	Building Units and Intergrowths: Toward the Design of an Extended Family of Acentric Bi-Based Materials with Second Harmonic Generacy
Authors of publication	Huvé, Marielle; Colmont, Marie; Lejay, Julien; Aschehoug, Patrick; Mentré, Olivier
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	17
Pages of publication	4019
a	11.579 ± 0.003 Å
b	5.476 ± 0.001 Å
c	59.015 ± 0.002 Å
α	90°
β	90.28 ± 0.02°
γ	90°
Cell volume	3741.9 ± 1.2 Å³
Cell temperature	300 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	8
Hermann-Mauguin space group symbol	I 1 m 1
Hall space group symbol	I -2y
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for significantly intense reflections	2.48
Goodness-of-fit parameter for all reflections included in the refinement	2.51
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4001045.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001045.cif
38940	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001045 via cif-deposit CGI script.	4001045.cif