Crystallography Open Database

Information card for entry 1570780

Preview

Coordinates	1570780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba2 F31 K3 Zr6
Calculated formula	Ba2 F31 K3 Zr6
SMILES	[Zr]123(F)(F)(F)(F)[F][Zr]45(F)(F)(F)(F)[F][Zr](F)(F)(F)(F)([F]14)([F]2)[F][Zr]124(F)(F)(F)[F][Zr]67(F)(F)(F)([F]5)[F][Zr]5(F)(F)(F)([F]3)([F]1)[F][Zr]138(F)(F)([F]6)[F][Zr]69(F)(F)([F]2)([F]7)[F][Zr](F)(F)(F)([F]1)([F]4)([F]5)([F]36)[F][Zr]1(F)(F)(F)[F][Zr](F)(F)(F)([F]9)[F][Zr](F)(F)([F]8)[F]1.[K+].[K+].[K+].[K+].[K+].[K+].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
Title of publication	Exploring a new short-wavelength nonlinear optical fluoride material featuring unprecedented polar <i>cis</i>-[Zr<sub>6</sub>F<sub>34</sub>]<sup>10-</sup> clusters.
Authors of publication	Yan, Mei; Tang, Ru-Ling; Yao, Wen-Dong; Liu, Wenlong; Guo, Sheng-Ping
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	2883 - 2888
a	9.4435 ± 0.0003 Å
b	9.4435 ± 0.0003 Å
c	15.3288 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1183.87 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	185
Hermann-Mauguin space group symbol	P 63 c m
Hall space group symbol	P 6c -2
Residual factor for all reflections	0.0163
Residual factor for significantly intense reflections	0.0163
Weighted residual factors for significantly intense reflections	0.0376
Weighted residual factors for all reflections included in the refinement	0.0377
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
290118 (current)	2024-03-04	cif/ Updating files of 1570780 Original log message: Adding full bibliography for 1570780.cif.	1570780.cif
289086	2024-01-16	cif/ Adding structures of 1570780 via cif-deposit CGI script.	1570780.cif