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
