Materials Data on Mg2BO4 by Materials Project

Mg2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one B atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the fourth O site, O is bonded to four Mg atoms to form a mixture of edge and corner-sharing OMg4 tetrahedra.

二镁四氧化物（Mg₂BO₄）结晶于正交晶系Pnma空间群。该晶体结构为三维骨架结构。体系中存在两个不等价的镁位点。在第一个镁位点中，镁原子与六个氧原子配位，形成共边与共角共存的MgO₆八面体。共角八面体的倾斜角范围为63°~67°，Mg-O键长分布区间为2.06~2.13 Å。在第二个镁位点中，镁原子同样与六个氧原子配位，形成共边与共角共存的MgO₆八面体，共角八面体的倾斜角范围为63°~67°，Mg-O键长分布区间为2.06~2.14 Å。硼原子以三角平面配位构型与三个氧原子成键，其中包含两条较短（1.38 Å）和一条较长（1.39 Å）的B-O键。体系中存在四个不等价的氧位点：在第一个氧位点中，氧原子与三个镁原子和一个硼原子配位，呈现畸变的矩形跷跷板状配位环境；在第二个氧位点中，氧原子与两个等价的镁原子和一个硼原子配位，呈现畸变的三角平面配位环境；在第三个氧位点中，氧原子与三个镁原子和一个硼原子配位，呈现畸变的矩形跷跷板状配位环境；在第四个氧位点中，氧原子与四个镁原子配位，形成共边与共角共存的OMg₄四面体。