Crystallography Open Database

Information card for entry 7232127

Preview

Coordinates	7232127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	O5 P Rb0.94 Ta0.06 Ti0.94
Calculated formula	O5 P Rb0.9375 Ta0.0625 Ti0.9375
Title of publication	Single crystal structure and optical properties of nonlinear optical crystal Rb0.94Ti0.94Ta0.06OPO4
Authors of publication	Li, Ziqing; Zhu, Pengfei; Chen, Yang; Ji, Nianjing; Liu, Jian; Duan, Xiulan; Jiang, Huaidong
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	10
Pages of publication	1570
a	12.9604 ± 0.0018 Å
b	6.4988 ± 0.0009 Å
c	10.5705 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	890.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
223483 (current)	2019-11-07	cif/ Updating files of 7232127, 7232128 Original log message: Adding full bibliography for 7232127--7232128.cif.	7232127.cif
212933	2019-01-11	cif/ Adding structures of 7232127, 7232128 via cif-deposit CGI script.	7232127.cif