Crystallography Open Database

Information card for entry 2108142

Preview

Coordinates	2108142.cif
Original IUCr paper	HTML

Structure parameters

Common name	pyrope
Formula	Al2 Mg3 O12 Si3
Calculated formula	Al2 Mg3 O12 Si3
Title of publication	Anharmonic motions <i>versus</i> dynamic disorder at the Mg ion from the charge densities in pyrope (Mg~3~Al~2~Si~3~O~12~) crystals at 30K: six of one, half a dozen of the other
Authors of publication	Destro, Riccardo; Ruffo, Riccardo; Roversi, Pietro; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	722 - 736
a	11.4405 ± 0.0003 Å
b	11.4405 ± 0.0003 Å
c	11.4405 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1497.39 ± 0.07 Å³
Cell temperature	30 ± 0.3 K
Ambient diffraction temperature	30 ± 0.3 K
Number of distinct elements	4
Space group number	230
Hermann-Mauguin space group symbol	I a -3 d
Hall space group symbol	-I 4bd 2c 3
Residual factor for all reflections	0.0084
Residual factor for significantly intense reflections	0.0084
Weighted residual factors for significantly intense reflections	0.0081
Weighted residual factors for all reflections included in the refinement	0.0081
Goodness-of-fit parameter for all reflections included in the refinement	0.7596
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
199403 (current)	2017-07-29	cif/ hkl/ Adding structures of 2108142 via cif-deposit CGI script.	2108142.cif