Crystallography Open Database

Information card for entry 1562016

1562015 << 1562016 >> 1562017

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Coordinates	1562016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca2 Li2 O7 Si2
Calculated formula	Ca2 Li2 O7 Si2
SMILES	[O-][Si](O[Si]([O-])([O-])[O-])([O-])[O-].[Ca+2].[Ca+2].[Li+].[Li+]
Title of publication	Li2Ca2Si2O7: Structural, spectroscopic and computational studies on a sorosilicate
Authors of publication	Kahlenberg, Volker; Brunello, Emanuele; Hejny, Clivia; Krüger, Hannes; Schmidmair, Daniela; Tribus, Martina; Többens, Daniel M.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	225
Pages of publication	155 - 167
a	5.09611 ± 0.00017 Å
b	5.09611 ± 0.00017 Å
c	41.264 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	928.07 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.38
Diffraction radiation probe	x-ray
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
264451 (current)	2021-04-23	cif/ Adding structures of 1562016 via cif-deposit CGI script.	1562016.cif