Crystallography Open Database

Information card for entry 4334712

Preview

Coordinates	4334712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B7 Ca9 F2 Li5 O21
Calculated formula	B7 Ca9 F2 Li5 O21
Title of publication	New Salt-Inclusion Borate, Li3Ca9(BO3)7.2[LiF]: A Promising UV NLO Material with the Coplanar and High Density BO3 Triangles
Authors of publication	Hongwei Yu; Hongping Wu; Shilie Pan; Ying Wang; Zhihua Yang; Xin Su
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5359 - 5365
a	3.5631 ± 0.0006 Å
b	12.872 ± 0.003 Å
c	12.876 ± 0.002 Å
α	60.098 ± 0.011°
β	88.407 ± 0.012°
γ	88.42 ± 0.013°
Cell volume	511.67 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179450 (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 4/33/47.	4334712.cif
100584	2014-02-06	cif/ Adding structures of 4334712 via cif-deposit CGI script.	4334712.cif