Crystallography Open Database

Information card for entry 4000724

Preview

Coordinates	4000724.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PX phase of lead titanate
Formula	O3 Pb Ti
Calculated formula	O3 Pb Ti
Title of publication	Structure Determination and Compositional Modification of Body-Centered Tetragonal PX-Phase Lead Titanate
Authors of publication	Wang, Jin; Schenk, Kurt; Carvalho, Alexandra; Eerd, Ben Wylie-van; Trodahl, Joe; Sandu, Cosmin S.; Bonin, Michel; Gregora, Ivan; He, Zhanbing; Yamada, Tomoaki; Funakubo, Hiroshi; Briddon, Patrick R.; Setter, Nava
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	10
Pages of publication	2529
a	12.3853 ± 0.0001 Å
b	12.3853 ± 0.0001 Å
c	3.82 ± 0.00004 Å
α	90°
β	90°
γ	90°
Cell volume	585.971 ± 0.009 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0188
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0277
Weighted residual factors for all reflections included in the refinement	0.0277
Method of determination	powder diffraction
Diffraction radiation wavelength	0.498358 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4000724.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000724.cif
34916	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000724 via cif-deposit CGI script.	4000724.cif