Crystallography Open Database

Information card for entry 7244952

Preview

Coordinates	7244952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ag3 B6 I O10
Calculated formula	Ag3 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	12.7702 ± 0.0006 Å
b	9.5617 ± 0.0004 Å
c	8.5156 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1039.8 ± 0.08 Å³
Cell temperature	573 ± 0.5 K
Ambient diffraction temperature	573 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	0.1187
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for significantly intense reflections	3.16
Goodness-of-fit parameter for all reflections included in the refinement	2.39
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.	7244952.cif