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Information card for entry 3000098
Preview
| Coordinates | 3000098.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 | 12.5269 Å |
| b | 12.5269 Å |
| c | 12.7181 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1728.38 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0341 |
| Weighted residual factors for all reflections included in the refinement | 0.0352 |
| Goodness-of-fit parameter for significantly intense reflections | 1.22 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265307 (current) | 2021-05-18 | cif/3/ Released structures 3000098-3000122 into public domain as published material. |
3000098.cif |
| 191800 | 2017-02-06 | cif/ Adding structures of 3000098 via cif-deposit CGI script. |
3000098.cif |
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Users of the data should acknowledge the original authors of the
structural data.