Crystallography Open Database

Information card for entry 1545116

Preview

Coordinates	1545116.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Barium
Chemical name	BaIVb at high pressure of 19.6 GPa
Formula	Ba
Calculated formula	Ba1.25
SMILES	[Ba]
Title of publication	Incommensurate atomic density waves in the high-pressure IVb phase of barium
Authors of publication	Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais
Journal of publication	IUCrJ
Year of publication	2017
Journal volume	4
Journal issue	2
Pages of publication	152 - 157
a	11.439 ± 0.003 Å
b	11.53 ± 0.007 Å
c	4.5937 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	605.9 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Cell measurement pressure	19.6 kPa
Ambient diffracton pressure	19.6 kPa
Number of distinct elements	1
Space group number	14
Hermann-Mauguin space group symbol	P 21/b 1 1
Hall space group symbol	-P 2xab
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for significantly intense reflections	1.26
Goodness-of-fit parameter for all reflections included in the refinement	1.26
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.4151 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193979 (current)	2017-03-05	cif/ Updating files of 1545111, 1545112, 1545113, 1545114, 1545115, 1545116 Original log message: Adding full bibliography for 1545111--1545116.cif.	1545116.cif
190800	2017-01-21	cif/ Adding structures of 1545111, 1545112, 1545113, 1545114, 1545115, 1545116 via cif-deposit CGI script.	1545116.cif