Crystallography Open Database

Information card for entry 4003099

Preview

Coordinates	4003099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba8 Cu13.7 P29.9 Zn2.4
Calculated formula	Ba8 Cu13.742 P29.8568 Zn2.3998
Title of publication	Chemical Bonding and Transport Properties in Clathrates-I with Cu‒Zn‒P Frameworks
Authors of publication	Dolyniuk, Juli-Anna; Wang, Jian; Marple, Maxwell A. T.; Sen, Sabyasachi; Cheng, Yongqiang; Ramirez-Cuesta, Anibal J.; Kovnir, Kirill
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	30
Journal issue	10
Pages of publication	3419
a	10.0077 ± 0.0009 Å
b	10.0077 ± 0.0009 Å
c	10.0077 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1002.31 ± 0.16 Å³
Cell temperature	10 ± 2 K
Ambient diffraction temperature	10 ± 2 K
Number of distinct elements	4
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.279
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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