Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.07 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 2.03–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.17 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn2Zn2 trigonal pyramids and edges with two OMn3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn4 trigonal pyramids and edges with two equivalent OMn3Zn trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom.

四锰锌氧化物（ZnMn₂O₄）具有类尖晶石（Spinel-like）结构，结晶于单斜晶系（monoclinic）Cm空间群（space group）。该结构为三维网状结构，包含12种不等价的三价锰离子（Mn³+）配位位点。
在第一个Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体（octahedra），该八面体分别与3个MnO₄四面体（tetrahedra）、3个ZnO₄四面体共享顶点，与2个等价的ZnO₆八面体、4个MnO₆八面体共享边。Mn-O键长（bond distances）分布范围为1.99~2.11 Å。
在第二个Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体分别与3个等价的MnO₄四面体、3个等价的ZnO₄四面体共享顶点，与2个ZnO₆八面体、4个MnO₆八面体共享边。Mn-O键长分布范围为1.98~2.11 Å。
在第三个Mn³+位点中，Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与6个MnO₆八面体、6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角（tilt angles）范围为56~62°。Mn-O键长分布范围为2.02~2.08 Å。
在第四个Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体分别与2个等价的ZnO₄四面体、4个MnO₄四面体共享顶点，与3个MnO₆八面体、3个ZnO₆八面体共享边。Mn-O键长分布范围为1.93~2.07 Å。
在第五个Mn³+位点中，Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与3个ZnO₆八面体、9个MnO₆八面体共享顶点。共顶点八面体的倾斜角范围为56~63°。Mn-O键长分布范围为2.00~2.05 Å。
在第六个Mn³+位点中，Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与6个MnO₆八面体、6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角范围为54~63°。Mn-O键长包含2个较短的（2.02 Å）与2个较长的（2.03 Å）。
在第七个Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体分别与6个MnO₄四面体共享顶点，与2个等价的MnO₆八面体、4个ZnO₆八面体共享边。Mn-O键长分布范围为1.95~2.02 Å。
在第八个Mn³+位点中，Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与6个MnO₆八面体、6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角范围为55~62°。Mn-O键长分布范围为2.02~2.04 Å。
在第九个Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体与1个ZnO₄四面体共享1个顶点，与5个MnO₄四面体共享顶点，与3个MnO₆八面体、3个ZnO₆八面体共享边。Mn-O键长分布范围为1.94~2.07 Å。
在第十个Mn³+位点中，Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与6个MnO₆八面体、6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角范围为56~62°。Mn-O键长分布范围为2.02~2.08 Å。
在第十一个Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体分别与3个等价的MnO₄四面体、3个等价的ZnO₄四面体共享顶点，与2个ZnO₆八面体、4个MnO₆八面体共享边。Mn-O键长分布范围为1.98~2.10 Å。
在第十二个Mn³+位点中，Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与3个ZnO₆八面体、9个MnO₆八面体共享顶点。共顶点八面体的倾斜角范围为57~64°。Mn-O键长分布范围为2.05~2.07 Å。
该体系包含8种不等价的二价锌离子（Zn²+）配位位点。
在第一个Zn²+位点中，Zn²+与4个O²-离子配位形成ZnO₄四面体，该四面体分别与3个ZnO₆八面体、9个MnO₆八面体共享顶点。共顶点八面体的倾斜角范围为55~61°。Zn-O键长分布范围为2.00~2.03 Å。
在第二个Zn²+位点中，Zn²+与6个O²-离子配位形成ZnO₆八面体，该八面体分别与3个MnO₄四面体、3个ZnO₄四面体共享顶点，与6个MnO₆八面体共享边。Zn-O键长分布范围为2.12~2.14 Å。
在第三个Zn²+位点中，Zn²+与4个O²-离子配位形成ZnO₄四面体，该四面体分别与3个ZnO₆八面体、9个MnO₆八面体共享顶点。共顶点八面体的倾斜角范围为56~62°。Zn-O键长分布范围为2.03~2.05 Å。
在第四个Zn²+位点中，Zn²+与6个O²-离子配位形成ZnO₆八面体，该八面体分别与2个等价的ZnO₄四面体、4个MnO₄四面体共享顶点，与1个ZnO₆八面体共享1条边，与5个MnO₆八面体共享边。Zn-O键长分布范围为2.07~2.17 Å。
在第五个Zn²+位点中，Zn²+与6个O²-离子配位形成ZnO₆八面体，该八面体分别与6个MnO₄四面体共享顶点，与2个ZnO₆八面体共享边，与4个等价的MnO₆八面体共享边。Zn-O键长包含4个较短的（2.09 Å）与2个较长的（2.17 Å）。
在第六个Zn²+位点中，Zn²+与6个O²-离子配位形成ZnO₆八面体，该八面体分别与6个MnO₄四面体共享顶点，与2个ZnO₆八面体共享边，与4个MnO₆八面体共享边。Zn-O键长分布范围为2.08~2.20 Å。
在第七个Zn²+位点中，Zn²+与6个O²-离子配位形成ZnO₆八面体，该八面体与1个ZnO₄四面体共享1个顶点，与5个MnO₄四面体共享顶点，与1个ZnO₆八面体共享1条边，与5个MnO₆八面体共享边。Zn-O键长分布范围为2.07~2.17 Å。
在第八个Zn²+位点中，Zn²+与6个O²-离子配位形成ZnO₆八面体，该八面体分别与6个MnO₄四面体共享顶点，与2个ZnO₆八面体共享边，与4个MnO₆八面体共享边。Zn-O键长分布范围为2.08~2.20 Å。
该体系包含24种不等价的二价氧离子（O²-）配位位点。
在第一个O²-位点中，O²-以畸变矩形跷跷板配位构型（see-saw-like geometry）与2个Mn³+和2个Zn²+离子配位。
在第二个O²-位点中，O²-以畸变矩形跷跷板配位构型与2个等价的Mn³+和2个Zn²+离子配位。
在第三个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第四个O²-位点中，O²-以畸变矩形跷跷板配位构型与4个Mn³+离子配位。
在第五个O²-位点中，O²-与2个Mn³+和2个Zn²+离子配位，形成畸变边共享与顶点共享混合型OMn₂Zn₂三角锥（trigonal pyramids）。
在第六个O²-位点中，O²-与3个Mn³+和1个Zn²+离子配位，形成畸变OMn₃Zn三角锥，该三角锥与3个OMn₂Zn₂三角锥共享顶点，与2个等价的OMn₃Zn三角锥共享边。
在第七个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第八个O²-位点中，O²-与3个Mn³+和1个Zn²+离子配位，形成畸变OMn₃Zn三角锥，该三角锥与3个OMn₄三角锥共享顶点，与2个等价的OMn₃Zn三角锥共享边。
在第九个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第十个O²-位点中，O²-以畸变矩形跷跷板配位构型与2个Mn³+和2个Zn²+离子配位。
在第十一个O²-位点中，O²-以矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第十二个O²-位点中，O²-以畸变矩形跷跷板配位构型与2个Mn³+和2个Zn²+离子配位。
在第十三个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第十四个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第十五个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第十六个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第十七个O²-位点中，O²-以矩形跷跷板配位构型与2个Mn³+和2个Zn²+离子配位。
在第十八个O²-位点中，O²-以畸变矩形跷跷板配位构型与2个Mn³+和2个Zn²+离子配位。
在第十九个O²-位点中，O²-以畸变矩形跷跷板配位构型与2个等价的Mn³+和2个Zn²+离子配位。
在第二十个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第二十一个O²-位点中，O²-以矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。
在第二十二个O²-位点中，O²-与4个Mn³+离子配位，形成畸变边共享与顶点共享混合型OMn₄三角锥。
在第二十三个O²-位点中，O²-与3个Mn³+和1个Zn²+离子配位，形成畸变边共享与顶点共享混合型OMn₃Zn三角锥。
在第二十四个O²-位点中，O²-以畸变矩形跷跷板配位构型与3个Mn³+和1个Zn²+离子配位。