Crystallography Open Database

Information card for entry 7244950

Preview

Coordinates	7244950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ag3 B6 I O10
Calculated formula	Ag2.999 B6 I O10
Title of publication	Where the extraordinaries meet: a cascade of isosymmetrical superionic phase transitions and negative thermal expansion in a novel silver salt-inclusion borate halide
Authors of publication	Volkov, Sergey; Charkin, Dmitri O.; Arsentev, Maxim; Aksenov, Sergey; Manelis, Lev; Krzhizhanovskaya, Maria; Sinelshikova, Olga; Ugolkov, Valeriy Leonidovich; Povolotskiy, Alexey; Shilovskikh, Vladimir; Antonov, Andrey; Bubnova, Rimma
Journal of publication	CrystEngComm
Year of publication	2022
a	12.7477 ± 0.0005 Å
b	9.5347 ± 0.0003 Å
c	8.5287 ± 0.0003 Å
α	90 ± 0.003°
β	90 ± 0.003°
γ	90 ± 0.003°
Cell volume	1036.63 ± 0.06 Å³
Cell temperature	393 ± 5 K
Ambient diffraction temperature	393 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for significantly intense reflections	3.73
Goodness-of-fit parameter for all reflections included in the refinement	3.21
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275527 (current)	2022-05-19	cif/ Adding structures of 7244949, 7244950, 7244951, 7244952, 7244953, 7244954, 7244955 via cif-deposit CGI script.	7244950.cif