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 53–66°. There is one shorter (1.97 Å) and three longer (1.98 Å) Mg–O bond length. 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 1.89–2.14 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 1.89–2.13 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 1.89–2.14 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 1.89–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMgNi3 trigonal pyramids. 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 to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMgNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.

Mg(NiO₂)₂为尖晶石（Spinel）结构，结晶于三斜晶系P-1空间群（triclinic P-1 space group）。该结构为三维空间架构。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度介于53°至66°之间。Mg–O键长存在一组较短键长（1.97 Å）与三组较长键长（1.98 Å）。体系内存在四个不等价的Ni³+位点。在首个Ni³+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键距分布范围为1.89–2.14 Å。在第二个Ni³+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键距分布范围为1.89–2.13 Å。在第三个Ni³+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键距分布范围为1.89–2.14 Å。在第四个Ni³+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键距分布范围为1.89–2.13 Å。体系内存在四个不等价的O²-位点。在首个O²-位点中，O²-与一个Mg²+和三个Ni³+配位，形成兼具畸变边共享与顶点共享的OMgNi₃三角锥（OMgNi3 trigonal pyramids）结构。在第二个O²-位点中，O²-以畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry）与一个Mg²+和三个Ni³+结合。在第三个O²-位点中，O²-与一个Mg²+和三个Ni³+配位，形成兼具畸变边共享与顶点共享的OMgNi₃三角锥结构。在第四个O²-位点中，O²-以畸变矩形跷跷板型配位几何与一个Mg²+和三个Ni³+结合。