Crystallography Open Database

Information card for entry 7714603

Preview

Coordinates	7714603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Mg3 Na6 P4 S16
Calculated formula	Mg3 Na6 P4 S16
Title of publication	Na<sub>6</sub>Mg<sub>3</sub>P<sub>4</sub>S<sub>16</sub> and RbMg<sub>2</sub>PS<sub>4</sub>Cl<sub>2</sub>: two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS<sub>6</sub>] and [MgS<sub><i>x</i></sub>Cl<sub>6-<i>x</i></sub>] octahedra.
Authors of publication	Huang, Yi; Chu, Dongdong; Hou, Xueling; Li, Guangmao; Zhang, Yong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	3
Pages of publication	866 - 871
a	8.6754 ± 0.0003 Å
b	8.318 ± 0.0002 Å
c	18.2658 ± 0.0006 Å
α	90°
β	95.722 ± 0.001°
γ	90°
Cell volume	1311.53 ± 0.07 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
289554 (current)	2024-02-04	cif/ Updating files of 7714603, 7714604 Original log message: Adding full bibliography for 7714603--7714604.cif.	7714603.cif
288057	2023-12-06	cif/ Adding structures of 7714603, 7714604 via cif-deposit CGI script.	7714603.cif