Crystallography Open Database

Information card for entry 2109025

Preview

Coordinates	2109025.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mimetite
Formula	As3 Cl O12 Pb5
Calculated formula	As3 Cl O12 Pb5
SMILES	[Cl-].[Pb+2].[Pb+2].[O-][As](=O)([O-])[O-].[Pb+2].[Pb+2].[Pb+2].[O-][As](=O)([O-])[O-].[O-][As](=O)([O-])[O-]
Title of publication	Role of lone-pair electron localization in temperature-induced phase transitions in mimetite
Authors of publication	Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	4
a	10.2722 ± 0.0003 Å
b	10.2722 ± 0.0003 Å
c	7.4537 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	681.13 ± 0.04 Å³
Cell temperature	393 ± 2 K
Ambient diffraction temperature	393 ± 2 K
Number of distinct elements	4
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276890 (current)	2022-07-23	cif/ hkl/ Adding structures of 2109020, 2109021, 2109022, 2109023, 2109024, 2109025 via cif-deposit CGI script.	2109025.cif