Crystallography Open Database

Information card for entry 2109101

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Structure parameters

Formula	Ba2 O8 Si2 Ti
Calculated formula	Ba2 O8 Si2 Ti
Title of publication	Refinement of the crystal structure of fresnoite, Ba<sub>2</sub>TiSi<sub>2</sub>O<sub>8</sub>, from Löhley (Eifel district, Germany); Gladstone-Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with pentacoordinated Ti<sup>IV</sup> and a titanyl bond.
Authors of publication	Chukanov, Nikita V.; Kazheva, Olga N.; Fischer, Reinhard X.; Aksenov, Sergey M.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2023
Journal volume	79
Journal issue	2
Pages of publication	184 - 194
a	8.5104 ± 0.0012 Å
b	8.5104 ± 0.0012 Å
c	5.1975 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	376.44 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	100
Hermann-Mauguin space group symbol	P 4 b m
Hall space group symbol	P 4 -2ab
Residual factor for all reflections	0.0115
Residual factor for significantly intense reflections	0.0115
Weighted residual factors for significantly intense reflections	0.0267
Weighted residual factors for all reflections included in the refinement	0.0267
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	Yes

Version history

Revision	Date	Message	Files
282434 (current)	2023-04-05	cif/ Updating files of 2109101 Original log message: Adding full bibliography for 2109101.cif.	2109101.cif 2109101.hkl
281929	2023-03-17	cif/ hkl/ Adding structures of 2109101 via cif-deposit CGI script.	2109101.cif 2109101.hkl