Crystallography Open Database

Information card for entry 1571504

Preview

Coordinates	1571504.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	KBa3Hf2F14Cl
Formula	Ba3 Cl F14 Hf2 K
Calculated formula	Ba3 Cl F14 Hf2 K
SMILES	F[Hf]([F-])(F)(F)(F)([F-])[F-].[K+].[Ba+2].[Ba+2].[Ba+2].[Cl-].F[Hf](F)(F)(F)([F-])([F-])[F-]
Title of publication	KBa<sub>3</sub>M<sub>2</sub>F<sub>14</sub>Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties.
Authors of publication	Yan, Mei; Hu, Chun-Li; 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	22
Pages of publication	8500 - 8505
a	5.7439 ± 0.0003 Å
b	5.7439 ± 0.0003 Å
c	10.2541 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	338.31 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	115
Hermann-Mauguin space group symbol	P -4 m 2
Hall space group symbol	P -4 -2
Residual factor for all reflections	0.0139
Residual factor for significantly intense reflections	0.0134
Weighted residual factors for significantly intense reflections	0.0292
Weighted residual factors for all reflections included in the refinement	0.0293
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
292872 (current)	2024-07-05	cif/ Updating files of 1571503, 1571504 Original log message: Adding full bibliography for 1571503--1571504.cif.	1571504.cif
291418	2024-05-01	cif/ Adding structures of 1571503, 1571504 via cif-deposit CGI script.	1571504.cif