Crystallography Open Database

Information card for entry 2020661

2020660 << 2020661 >> 2020662

Preview

Coordinates	2020661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H0.5 K1.5 Mg2 O7 Si2
Calculated formula	K1.4712 Mg2 O7 Si2
Title of publication	Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth
Authors of publication	Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	6
Pages of publication	822 - 827
a	5.0535 ± 0.0003 Å
b	5.0535 ± 0.0003 Å
c	13.2229 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	292.44 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	193
Hermann-Mauguin space group symbol	P 63/m c m
Hall space group symbol	-P 6c 2
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.451
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
188932 (current)	2016-12-06	cif/ Updating files of 2020661, 2020662 Original log message: Adding full bibliography for 2020661--2020662.cif.	2020661.cif
188018	2016-11-08	cif/ hkl/ Adding structures of 2020661 via cif-deposit CGI script.	2020661.cif