Crystallography Open Database

Information card for entry 7039605

Preview

Coordinates	7039605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba1.98 Ni8 Sb12.24 Sn11.76
Calculated formula	Ba1.978 Ni8 Sb12.24 Sn11.76
Title of publication	Ba-filled Ni-Sb-Sn based skutterudites with anomalously high lattice thermal conductivity.
Authors of publication	Paschinger, W.; Rogl, G.; Grytsiv, A.; Michor, H.; Heinrich, P. R.; Müller, H; Puchegger, S.; Klobes, B.; Hermann, R. P.; Reinecker, M.; Eisenmenger-Sitter, Ch; Broz, P.; Bauer, E.; Giester, G.; Zehetbauer, M.; Rogl, P. F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	27
Pages of publication	11071 - 11100
a	9.1961 ± 0.0002 Å
b	9.1961 ± 0.0002 Å
c	9.1961 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	777.7 ± 0.03 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	204
Hermann-Mauguin space group symbol	I m -3
Hall space group symbol	-I 2 2 3
Residual factor for all reflections	0.0176
Residual factor for significantly intense reflections	0.017
Weighted residual factors for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.0416
Goodness-of-fit parameter for all reflections included in the refinement	1.324
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185390 (current)	2016-08-07	cif/ Updating files of 7039602, 7039603, 7039604, 7039605, 7039606, 7039607 Original log message: Adding full bibliography for 7039602--7039607.cif.	7039605.cif
183863	2016-06-23	cif/ Adding structures of 7039605 via cif-deposit CGI script.	7039605.cif