Materials Data on Mg3BO6 by Materials Project

Mg3BO6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Mg atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one B atom.

Mg₃BO₆属于六方晶系P6₃/m空间群。其晶体结构为三维结构。镁原子与六个氧原子配位，形成兼具共顶与共边连接方式的MgO₆八面体单元。共顶八面体的倾斜角为54°。Mg-O键的键长分布范围为2.01~2.22 Å。硼原子以平面三角配位模式与三个等价的氧原子配位，所有B-O键的键长均为1.40 Å。体系中存在两类不等价的氧原子位点：第一类氧位点的氧原子以平面三角配位模式与三个等价的镁原子配位；第二类氧位点的氧原子以畸变的矩形跷跷板型配位模式，与三个等价的镁原子及一个硼原子配位。