Crystallography Open Database

Information card for entry 7708135

Preview

Coordinates	7708135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B6 Ba1.25 O11 Pb0.75
Calculated formula	B6 Ba1.25 O11 Pb0.75
Title of publication	Ba<sub>2.5</sub>Pb<sub>1.5</sub>B<sub>12</sub>O<sub>22</sub>: structural transformation from a centrosymmetric to a noncentrosymmetric space group by introducing Pb into Ba<sub>2</sub>B<sub>6</sub>O<sub>11</sub>.
Authors of publication	Liu, Kaitong; Han, Jian; Pan, Shilie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	37
Pages of publication	13031 - 13036
a	19.051 ± 0.008 Å
b	10.726 ± 0.003 Å
c	8.612 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1759.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
269705 (current)	2021-10-06	cif/ Updating files of 7708135 Original log message: Adding full bibliography for 7708135.cif.	7708135.cif
268209	2021-08-26	cif/ Adding structures of 7708135 via cif-deposit CGI script.	7708135.cif