Crystallography Open Database

Information card for entry 9014273

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Structure parameters

Formula	Ba O3 Ti
Calculated formula	Ba O3 Ti
Title of publication	Neutron diffraction study of orthorhombic BaTiO3 Note: tetragonal structure
Authors of publication	Shirane, G.; Danner, H.; Pepinsky, R.
Journal of publication	Physical Review
Year of publication	1957
Journal volume	105
Pages of publication	856 - 860
a	3.986 Å
b	3.986 Å
c	4.026 Å
α	90°
β	90°
γ	90°
Cell volume	63.966 Å³
Number of distinct elements	3
Space group number	99
Hermann-Mauguin space group symbol	P 4 m m
Hall space group symbol	P 4 -2
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283960 (current)	2023-05-23	cif/9/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts for all range 9 COD entries. Atom types and hydrogen counts for about 170 entries were adjusted manually after running 'cif_guess_AMCSD_atom_types'. Commiting only those entries where declared and calculated summary formulae are matching exactly. To get the reduced formula, the Z value was estimated with 'cif_estimate_Z' after atom type adjustment. NB.: some files still do not contain the Z value, since the Z that was written into the files was estimated before the atom type correction was made, not after. The Z values will be recomputed once more after the atom types are checked in.	9014273.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9014273.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9014273.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9014273.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9014273.cif