Crystallography Open Database

Information card for entry 4331796

Preview

Coordinates	4331796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al3 As5 Ba3
Calculated formula	Al3 As5 Ba3
Title of publication	Synthesis, Crystal and Electronic Structures of the New Zintl phases Ba3Al3Pn5 (Pn= P, As) and Ba3Ga3P5
Authors of publication	Hua He; Chauntae Tyson; Maia Saito; Svilen Bobev
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	499 - 505
a	14.9727 ± 0.0013 Å
b	14.9727 ± 0.0013 Å
c	29.689 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	5764 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0382
Weighted residual factors for all reflections included in the refinement	0.0403
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331796.cif
97900	2014-01-29	cif/ Adding structures of 4331796 via cif-deposit CGI script.	4331796.cif