| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1504716 | Solid State Sciences | 2013 | 5 Pages |
A novel beryllium borate CsBe4(BO3)3 has been grown in crystals by high-temperature flux method using spontaneous nucleation technique for the first time. The crystal structure of this compound was determined by single crystal X-ray diffraction analysis. It crystallizes in the orthorhombic space group Pnma with lattice parameters a = 8.3914(5) Å, b = 13.3674(7) Å, c = 6.4391(3) Å, Z = 4, V = 722.28(7) Å3. The crystal takes the same structure type as Rb analog based on the units of BO3 triangles and BeO4 tetrahedrons, displaying a three-dimensional tunnel structure with Cs atoms filling in the cages. The IR spectrum confirms the presence of BO3 groups and the UV–vis–IR diffuse reflectance spectrum exhibits this compound has a short UV cut-off edge below 200 nm. Band structures and density of states were calculated.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► A new beryllium borate CsBe4(BO3)3 was synthesized and crystals were obtained by flux method. ► CsBe4(BO3)3 crystallizes in a new structure type. ► It exhibits a three-dimensional zeolite-like structure with Cs atoms filling in the cages. ► The basic structural units are [Be2BO4]− groups composed of BO3 and BeO4. ► The UV cut-off edge is below 200 nm.
