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Information card for entry 3000104
Preview
| Coordinates | 3000104.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 | 12.5868 ± 0.0018 Å |
| b | 12.5868 ± 0.0018 Å |
| c | 12.709 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1743.7 ± 0.4 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0315 |
| Weighted residual factors for all reflections included in the refinement | 0.0315 |
| Goodness-of-fit parameter for significantly intense reflections | 2.84 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.84 |
| 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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