Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six MnO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are four shorter (2.20 Å) and two longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids.

ZnMn₂O₄（锌锰氧化物）结晶于单斜晶系P2/c空间群（monoclinic P2/c space group）。该结构为三维框架。存在三个不等价的Mn³+位点：在第一个Mn³+位点中，Mn³+与六个O²-配位形成MnO₆八面体（MnO6 octahedra），该八面体与三个等价的ZnO₆五方锥（ZnO6 pentagonal pyramids）共角、与六个MnO₆八面体共边，且与一个ZnO₆五方锥共享一条边。Mn–O键的键长分布范围为1.87~2.23 Å。在第二个Mn³+位点中，Mn³+与六个O²-配位形成MnO₆八面体，该八面体与六个MnO₆八面体共边，同时与两个等价的ZnO₆五方锥共边，Mn–O键长分布范围为1.97~2.22 Å。在第三个Mn³+位点中，Mn³+与六个O²-配位形成MnO₆八面体，该八面体与六个MnO₆八面体共边，且与两个等价的ZnO₆五方锥共边，Mn–O键长分布范围为1.97~2.21 Å。
存在两个不等价的Zn²+位点：在第一个Zn²+位点中，Zn²+与六个O²-配位形成畸变的ZnO₆五方锥，该五方锥与六个等价的MnO₆八面体共角、与六个MnO₆八面体共边，共角八面体的倾斜角范围为4°~19°。Zn–O键存在四个较短键长（2.20 Å）与两个较长键长（2.23 Å）。在第二个Zn²+位点中，Zn²+采取六配位几何（6-coordinate geometry），与六个O²-配位，Zn–O键长分布范围为2.03~2.32 Å。
存在四个不等价的O²-位点：在第一个O²-位点中，O²-以畸变跷跷板型几何（distorted see-saw-like geometry）与三个Mn³+及一个Zn²+配位。在第二个O²-位点中，O²-以矩形跷跷板型几何与三个Mn³+及一个Zn²+配位。在第三、第四个O²-位点中，O²-分别与三个Mn³+及两个Zn²+配位，形成兼具畸变共边与共角连接的OMn₃Zn₂三角双锥（trigonal bipyramids）结构。