Crystallography Open Database

Information card for entry 4003877

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Coordinates	4003877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B12 Se12 Sn3.88 Te3.53
Calculated formula	B12 Se12 Sn3.874 Te3.528
Title of publication	Sn4−δB12Se12[Qx], Q = Se, Te, a B12 Cluster Tunnel Framework Hosting Neutral Chalcogen Chains
Authors of publication	Chica, Daniel G.; Spanopoulos, Ioannis; Hao, Shiqiang; Wolverton, Chris; Kanatzidis, Mercouri G.
Journal of publication	Chemistry of Materials
Year of publication	2021
a	13.6603 ± 0.0006 Å
b	13.6603 ± 0.0006 Å
c	9.763 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1577.74 ± 0.13 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	299.93 K
Number of distinct elements	4
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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