Crystallography Open Database

Information card for entry 4336945

Preview

Coordinates	4336945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H2 O7 Ti3
Calculated formula	H2 O7 Ti3
Title of publication	Ion-Exchange Synthesis, Crystal Structure, and Physical Properties of Hydrogen Titanium Oxide H2Ti3O7
Authors of publication	Kunimitsu Kataoka; Norihito Kijima; Junji Akimoto
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13861 - 13864
a	16.038 ± 0.0008 Å
b	3.7533 ± 0.0001 Å
c	9.1982 ± 0.0003 Å
α	90°
β	101.414 ± 0.003°
γ	90°
Cell volume	542.74 ± 0.04 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0108
Residual factor for significantly intense reflections	0.0108
Weighted residual factors for all reflections	0.026
Weighted residual factors for significantly intense reflections	0.026
Goodness-of-fit parameter for all reflections	1.9008
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.8478 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288070 (current)	2023-12-06	cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9818. This change affected only the misspelt variants of the '_atom_site_site_symmetry_multiplicity' and '_atom_site_refinement_flag' data names.	4336945.cif
179472	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336945.cif
103010	2014-02-25	cif/ Adding structures of 4336945 via cif-deposit CGI script.	4336945.cif