Crystallography Open Database

Information card for entry 1577249

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Coordinates	1577249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 P20 Si12 Sr4 Te
Calculated formula	Ba2.9998 P20 Si12 Sr4.0002 Te
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	15.6412 ± 0.0004 Å
b	15.6412 ± 0.0004 Å
c	15.6412 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3826.57 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	216
Hermann-Mauguin space group symbol	F -4 3 m
Hall space group symbol	F -4 2 3
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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