Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Mg–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.92 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms.

MgGa₂O₄具有类尖晶石结构，结晶于正交晶系Imma空间群，其晶体结构为三维框架。Mg²+与6个O²-配位形成MgO₆八面体，该八面体与6个等价的GaO₄四面体共享顶角，与2个等价的MgO₆八面体共享棱，同时与4个等价的GaO₆八面体共享棱。Mg—O键长分为两类：4个较短键长为2.06 Å，2个较长键长为2.08 Å。该体系存在2种不等价的Ga³+配位位点：在第一种Ga³+位点中，Ga³+与4个O²-配位形成GaO₄四面体，该四面体与6个等价的MgO₆八面体及6个等价的GaO₆八面体共享顶角，共顶八面体的倾斜角范围为56°~57°；Ga—O键长分为两类：2个较短键长为1.88 Å，2个较长键长为1.92 Å。在第二种Ga³+位点中，Ga³+与6个O²-配位形成GaO₆八面体，该八面体与6个等价的GaO₄四面体共享顶角，与2个等价的GaO₆八面体共享棱，同时与4个等价的MgO₆八面体共享棱；Ga—O键长分为两类：2个较短键长为1.99 Å，4个较长键长为2.04 Å。该体系同时存在2种不等价的O²-配位位点：在第一种O²-位点中，O²-以畸变的矩形跷跷板型配位几何与2个等价的Mg²+和2个Ga³+原子成键；在第二种O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Mg²+和3个Ga³+原子成键。