Crystallography Open Database

Information card for entry 1577248

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Coordinates	1577248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba7 P20 S Si12
Calculated formula	Ba7 P20 S Si12
Title of publication	A[A6Ch][Si12P20] (A = Sr, Ba; Ch = S, Se, Te): Achieving Wide Band Gap of Pnictides by Constructing [A6Ch] octahedral ionic units
Authors of publication	Jiang, Huikang; Ye, Ning; Peng, Guang; Chen, Jindong
Journal of publication	Chemical Science
Year of publication	2026
a	15.701 Å
b	15.701 Å
c	15.701 Å
α	90°
β	90°
γ	90°
Cell volume	3870.63 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0111
Residual factor for significantly intense reflections	0.011
Weighted residual factors for significantly intense reflections	0.0228
Weighted residual factors for all reflections included in the refinement	0.0228
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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