Materials Data on Mn2CuO4 by Materials Project

CuMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.03 Å) and one longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.04 Å) and one longer (2.05 Å) Mn–O bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.03 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.05 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.20 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two OMn3Cu trigonal pyramids and edges with three OMn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two equivalent OMn3Cu tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and edges with two equivalent OMn3Cu tetrahedra. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two equivalent OMn3Cu trigonal pyramids and edges with three OMn4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu tetrahedra. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom.

四氧化二锰铜（CuMn₂O₄）具有类尖晶石（Spinel-like）结构，结晶于单斜晶系Cm空间群（monoclinic Cm space group）。该结构为三维网状结构，包含9种不等价的三价锰（Mn³+）位点。
在第一种Mn³+位点中，Mn³+与4个O²-离子配位形成四配位锰氧四面体（MnO₄ tetrahedra），该四面体与3个等价的铜氧八面体（CuO₆ octahedra）共角，同时与9个六配位锰氧八面体（MnO₆ octahedra）共角。共角八面体的倾斜角范围为58°~62°，Mn-O键长包含3条较短的键（2.03 Å）与1条较长的键（2.04 Å）。
在第二种Mn³+位点中，Mn³+与6个O²-离子配位形成六配位锰氧八面体（MnO₆ octahedra），该八面体分别与3个MnO₄四面体、3个铜氧四面体（CuO₄ tetrahedra）共角，同时与2个CuO₆八面体共边、与4个MnO₆八面体共边。Mn-O键长分布范围为1.98~2.03 Å。
第三种Mn³+位点的配位环境与第一种基本一致：Mn³+与4个O²-离子配位形成MnO₄四面体，该四面体与3个等价的CuO₆八面体及9个MnO₆八面体共角，共角八面体倾斜角范围为57°~63°，Mn-O键长包含3条较短的键（2.04 Å）与1条较长的键（2.05 Å）。
在第四种Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体与3个MnO₄四面体、3个CuO₄四面体共角，与2个CuO₆八面体及4个等价的MnO₆八面体共边，Mn-O键长分布范围为1.98~2.26 Å。
在第五种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MnO₄四面体共角、与5个CuO₄四面体共角，与1个CuO₆八面体共边、与5个MnO₆八面体共边，Mn-O键长分布范围为1.98~2.10 Å。
第六种Mn³+位点的配位环境与第五种一致，仅Mn-O键长分布范围为1.97~2.22 Å。
在第七种Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体与2个等价的MnO₄四面体共角、与4个CuO₄四面体共角，与1个CuO₆八面体共边、与5个MnO₆八面体共边，Mn-O键长分布范围为1.98~2.07 Å。
在第八种Mn³+位点中，Mn³+与6个O²-离子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共角、与6个MnO₆八面体共边，Mn-O键长分布范围为1.98~2.22 Å。
第九种Mn³+位点的配位环境与第七种一致，仅Mn-O键长分布范围为1.97~2.23 Å。
体系中包含6种不等价的二价铜（Cu²+）位点。第一种Cu²+位点中，Cu²+与4个O²-离子配位形成CuO₄四面体，该四面体与3个等价的CuO₆八面体及9个MnO₆八面体共角，共角八面体倾斜角范围为55°~62°，Cu-O键长分布范围为1.98~2.04 Å。
第二种Cu²+位点的配位环境与第一种基本一致，仅共角八面体倾斜角范围为55°~60°，Cu-O键长分布范围为1.98~2.03 Å。
第三种Cu²+位点中，Cu²+与6个O²-离子配位形成CuO₆八面体，该八面体与3个等价的MnO₄四面体、3个等价的CuO₄四面体共角，与6个MnO₆八面体共边，Cu-O键长分布范围为2.03~2.24 Å。
第四种Cu²+位点中，Cu²+与4个O²-离子配位形成CuO₄四面体，该四面体与12个MnO₆八面体共角，共角八面体倾斜角范围为57°~61°，Cu-O键长分布范围为1.98~2.05 Å。
第五种Cu²+位点的配位环境与第三种一致，仅Cu-O键长分布范围为2.03~2.20 Å。
第六种Cu²+位点的配位环境与第四种一致，仅共角八面体倾斜角范围为56°~61°，Cu-O键长分布范围为1.98~2.03 Å。
体系中包含18种不等价的二价氧（O²-）位点。第一种O²-位点中，O²-以矩形跷跷板状几何构型与2个等价的Mn³+及2个Cu²+离子配位。
第二种O²-位点中，O²-以畸变矩形跷跷板状几何构型与2个Mn³+及2个Cu²+离子配位。
第三种O²-位点中，O²-以矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。
第四种O²-位点中，O²-以畸变矩形跷跷板状几何构型与2个等价的Mn³+及2个Cu²+离子配位。
第五种O²-位点中，O²-与3个Mn³+及1个Cu²+离子配位，形成兼具畸变共边与共角结构的OMn₃Cu四面体。
第六种O²-位点中，O²-以畸变矩形跷跷板状几何构型与4个Mn³+离子配位。
第七种O²-位点中，O²-以畸变矩形跷跷板状几何构型与2个Mn³+及2个Cu²+离子配位。
第八种O²-位点中，O²-以矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。
第九种O²-位点中，O²-以畸变矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。
第十种O²-位点中，O²-与3个Mn³+及1个Cu²+离子配位，形成畸变OMn₃Cu三角锥，该三角锥与2个OMn₃Cu三角锥共角、与3个OMn₄三角锥共边。
第十一种O²-位点中，O²-与3个Mn³+及1个Cu²+离子配位，形成畸变OMn₃Cu三角锥，该三角锥与2个等价的OMn₃Cu四面体共角、与1个OMn₄三角锥共角、与2个等价的OMn₃Cu四面体共边。
第十二种O²-位点中，O²-与4个Mn³+离子配位，形成兼具畸变共边与共角结构的OMn₄三角锥。
第十三种O²-位点中，O²-以畸变矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。
第十四种O²-位点中，O²-以矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。
第十五种O²-位点的配位环境与第十种一致。
第十六种O²-位点中，O²-与3个Mn³+及1个Cu²+离子配位，形成兼具畸变共边与共角结构的OMn₃Cu四面体。
第十七种O²-位点中，O²-以矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。
第十八种O²-位点中，O²-以畸变矩形跷跷板状几何构型与3个Mn³+及1个Cu²+离子配位。