Synthesis, Crystal Structure, and Characterization of a Congruent Melting Compound Magnesium Strontium Diborate MgSrB2O5

Abstract A congruent melting compound MgSrB 2 O 5 was synthesized by high temperature solution method from the MgO‐SrO‐B 2 O 3 system, and the structure was determined by single‐crystal X‐ray diffraction methods. The compound crystallizes in the monoclinic system, with space group P 2 1 / c . The crystal structure is composed of isolated B 2 O 5 units and MgO 6 octahedra that are connected to form two‐dimensional [Mg 2 B 4 O 10 ] layers stacking along the c axis. The layers are bridged by the Sr 2+ cations to form a three‐dimensional framework. The IR spectrum and the thermal properties of MgSrB 2 O 5 were also reported. Additionally, detailed structure comparisons between MgSrB 2 O 5 and other borates, such as Mg 2 B 2 O 5 , Sr 2 B 2 O 5 and SrCdB 2 O 5 are carried out and the first‐principle theoretical studies are performed to aid the understanding of electronic structures and linear optical properties.