Crystallography Open Database

Information card for entry 7127991

Preview

Coordinates	7127991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 Bi6 F11 Li O21 Se7
Calculated formula	Ba3 Bi6 F11 Li O21 Se7
Title of publication	Unexpected aliovalent cation substitution between two NLO materials LiBa<sub>3</sub>Bi<sub>6</sub>(SeO<sub>3</sub>)<sub>7</sub>F<sub>11</sub> and Ba<sub>3</sub>Bi<sub>6.5</sub>(SeO<sub>3</sub>)<sub>7</sub>F<sub>10.5</sub>O<sub>0.5</sub>.
Authors of publication	Shi, Shuangshuang; Lin, Chensheng; Zhao, Dan; Luo, Min; Cao, Liling; Peng, Guang; Ye, Ning
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	24
Pages of publication	2982 - 2985
a	9.34 ± 0.003 Å
b	9.34 ± 0.003 Å
c	9.71 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	733.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	157
Hermann-Mauguin space group symbol	P 3 1 m
Hall space group symbol	P 3 -2
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0481
Goodness-of-fit parameter for all reflections included in the refinement	0.879
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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