Abstract
A new mixed alkaline earth metal borate, Ba2Ca2(B2O5)2, has been synthesized by standard solid-state reaction method and the crystal structure has been determined by the single crystal X-ray diffraction method. It crystallizes in the monoclinic system, space group P21/c (No. 14) with a = 6.568(2) Å, b = 20.545(7) Å, c = 8.201(2) Å, β = 117.00(2) °, and Z = 4. The structure contains an infinite three-dimensional (3D) matrix that is built up of BaOn (n = 7, 9) polyhedra, CaO6 octahedra and isolated B2O5 groups. Specifically, the configuration and arrangement of the B2O5 groups are discussed comparing with those in other two alkaline earth metal borates, MgSrB2O5 and Mg3Ca3(B2O5)3. Thermal stability measurements reveal that Ba2Ca2(B2O5)2 melts incongruently at 1015 °C. Optical properties of Ba2Ca2(B2O5)2 were investigated and the first-principle theoretical calculations were performed to understand the electronic structure.
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