Materials Data on Mg(NiO2)2 by Materials Project

Mg(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. All Mg–O bond lengths are 1.99 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.

Mg(NiO₂)₂ 具有尖晶石结构，结晶于三斜晶系P-1空间群，其结构为三维框架。Mg²+与四个O²-配位形成MgO₄四面体（MgO4 tetrahedra），该四面体与十二个NiO₆八面体（NiO6 octahedra）共顶点。共顶点八面体的倾斜角范围为55°至62°。所有Mg–O键长均为1.99 Å。体系存在四个非等价的Ni³+配位位点：在第一个Ni³+配位位点中，Ni³+与六个O²-配位形成NiO₆八面体，该八面体与六个等价的MgO₄四面体共顶点，并与六个NiO₆八面体共边；其Ni–O键长分布范围为1.94 Å至2.08 Å。在第二个Ni³+配位位点中，Ni³+与六个O²-配位形成NiO₆八面体，该八面体与六个等价的MgO₄四面体共顶点，并与六个NiO₆八面体共边；其Ni–O键长分布范围为1.96 Å至2.04 Å。在第三个Ni³+配位位点中，Ni³+与六个O²-配位形成NiO₆八面体，该八面体与六个等价的MgO₄四面体共顶点，并与六个NiO₆八面体共边；其Ni–O键长分布范围为1.94 Å至2.04 Å。在第四个Ni³+配位位点中，Ni³+与六个O²-配位形成NiO₆八面体，该八面体与六个等价的MgO₄四面体共顶点，并与六个NiO₆八面体共边；其Ni–O键长分布范围为1.95 Å至2.04 Å。体系同时存在四个非等价的O²-配位位点：在第一个O²-配位位点中，O²-以畸变的矩形跷跷板状配位几何与一个Mg²+和三个Ni³+相连。在第二个O²-配位位点中，O²-以畸变的矩形跷跷板状配位几何与一个Mg²+和三个Ni³+相连。在第三个O²-配位位点中，O²-以畸变的矩形跷跷板状配位几何与一个Mg²+和三个Ni³+相连。在第四个O²-配位位点中，O²-以矩形跷跷板状配位几何与一个Mg²+和三个Ni³+相连。