Crystallography Open Database

Information card for entry 7058372

Preview

Coordinates	7058372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B3 Ca4 K0.59 O9 Rb0.41
Calculated formula	B3 Ca4 K0.588 O9 Rb0.412
Title of publication	Two alkali calcium borates exhibiting second harmonic generation and deep-UV cutoff edges
Authors of publication	Ren, Peng; Yang, Yun; Li, Hao; Yang, Zhihua; Pan, Shilie
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	24
Pages of publication	9354
a	10.62 ± 0.006 Å
b	11.543 ± 0.006 Å
c	6.523 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	799.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	40
Hermann-Mauguin space group symbol	A m a 2
Hall space group symbol	A 2 -2a
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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