Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

MgCu₂O₄具有尖晶石（Spinel）结构，结晶于三斜晶系P-1空间群（triclinic P-1 space group），其结构为三维骨架。Mg²+与4个O²-配位形成MgO₄四面体（MgO4 tetrahedra），该四面体与12个CuO₆八面体（CuO6 octahedra）共顶点相连。共顶点八面体的倾斜角范围为55°～62°。Mg–O键存在1个较短键长（1.98 Å）与3个较长键长（1.99 Å）。体系中存在4个不等价的Cu³+配位位点：在第一个Cu³+位点，Cu³+与6个O²-配位形成CuO₆八面体，该八面体与6个等价的MgO₄四面体共顶点，并与6个CuO₆八面体共边相连，其Cu–O键长分布范围为1.96～2.04 Å；在第二个Cu³+位点，Cu³+与6个O²-配位形成CuO₆八面体，该八面体与6个等价的MgO₄四面体共顶点，并与6个CuO₆八面体共边相连，其Cu–O键长分布范围为1.97～2.03 Å；在第三个Cu³+位点，Cu³+与6个O²-配位形成CuO₆八面体，该八面体与6个等价的MgO₄四面体共顶点，并与6个CuO₆八面体共边相连，其Cu–O键长分布范围为1.94～2.14 Å；在第四个Cu³+位点，Cu³+与6个O²-配位形成CuO₆八面体，该八面体与6个等价的MgO₄四面体共顶点，并与6个CuO₆八面体共边相连，其Cu–O键包含2个较短键长（2.00 Å）与4个较长键长（2.02 Å）。体系中存在4个不等价的O²-配位位点：在第一个O²-位点，O²-与1个Mg²+和3个Cu³+配位，形成畸变的共顶点OMgCu₃三角锥（trigonal pyramids）；在第二个O²-位点，O²-以矩形跷跷板型配位几何与1个Mg²+和3个Cu³+相连；在第三个O²-位点，O²-以畸变矩形跷跷板型配位几何与1个Mg²+和3个Cu³+相连；在第四个O²-位点，O²-以畸变矩形跷跷板型配位几何与1个Mg²+和3个Cu³+相连。