Crystallography Open Database

Information card for entry 2108327

Preview

Coordinates	2108327.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	barium lithium fluoride oxide
Formula	Ba F2.8 Li O0.1
Calculated formula	Ba F2.7999 Li O0.0999
Title of publication	The inverse perovskite BaLiF~3~: single-crystal neutron diffraction and analyses of potential ion pathways
Authors of publication	Wiedemann, Dennis; Meutzner, Falk; Fabelo, Oscar; Ganschow, Steffen
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	4.0581 ± 0.0003 Å
b	4.0581 ± 0.0003 Å
c	4.0581 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	66.83 ± 0.009 Å³
Cell temperature	827 ± 3 K
Ambient diffraction temperature	827 ± 3 K
Number of distinct elements	4
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.0189
Residual factor for significantly intense reflections	0.0154
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for significantly intense reflections	1.02
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.8386 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
212105 (current)	2018-11-22	cif/ Adding structures of 2108325, 2108326, 2108327, 2108328, 2108329 via cif-deposit CGI script.	2108327.cif