Crystallography Open Database

Information card for entry 7048174

Preview

Coordinates	7048174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca4 Na3 O15 P3 Te
Calculated formula	Ca4 Na3 O15 P3 Te
SMILES	[Na+].[Ca+2].[O-][Te](=O)[O-].O=P([O-])([O-])[O-].[Ca+2].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Na+].[Ca+2].[Na+]
Title of publication	Na<sub>3</sub>Ca<sub>4</sub>(TeO<sub>3</sub>)(PO<sub>4</sub>)<sub>3</sub>: a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance.
Authors of publication	Li, Zhuang; Zhang, Shengzi; Yin, Wenlong; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	48
Pages of publication	17198 - 17201
a	10.711 ± 0.0003 Å
b	10.711 ± 0.0003 Å
c	6.8995 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	685.5 ± 0.04 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
229729 (current)	2019-11-17	cif/ Updating files of 7048174 Original log message: Adding full bibliography for 7048174.cif.	7048174.cif
212060	2018-11-20	cif/ Adding structures of 7048174 via cif-deposit CGI script.	7048174.cif