Crystallography Open Database

Information card for entry 1571160

Preview

Coordinates	1571160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 Cl P5
Calculated formula	Ba3 Cl P4.9995
Title of publication	Novel ternary Zintl phosphide halides Ba<sub>3</sub>P<sub>5</sub>X (X = Cl, Br) with 1D helical phosphorus chains: synthesis, crystal and electronic structure.
Authors of publication	Ishtiyak, Mohd; Samarakoon, S M Gayomi K; Kandabadage Don, Thimira; Watts, Spencer R.; Baranets, Sviatoslav
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	16
Pages of publication	7916 - 7925
a	14.9481 ± 0.0016 Å
b	14.9481 ± 0.0016 Å
c	7.3954 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	1431.1 ± 0.3 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 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	0.0299
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.0408
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
291663 (current)	2024-05-05	cif/ Updating files of 1571160, 1571161 Original log message: Adding full bibliography for 1571160--1571161.cif.	1571160.cif
290367	2024-03-07	cif/ Adding structures of 1571160, 1571161 via cif-deposit CGI script.	1571160.cif