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Information card for entry 3000101
Preview
| Coordinates | 3000101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | B2 Ba O4 |
|---|---|
| Calculated formula | B2 Ba O4 |
| Title of publication | Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations |
| Authors of publication | Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav |
| Journal of publication | Crystals |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 93 |
| a | 12.5685 ± 0.0014 Å |
| b | 12.5685 ± 0.0014 Å |
| c | 12.7714 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1747.2 ± 0.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0244 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0304 |
| Weighted residual factors for all reflections included in the refinement | 0.0305 |
| Goodness-of-fit parameter for significantly intense reflections | 2.67 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.66 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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