Materials Data on Mn(CoO2)2 by Materials Project

MnCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MnO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MnO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Mn2+ and three Co3+ atoms to form distorted corner-sharing OMnCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the sixth O2- site, O2- is bonded to two Mn2+ and two Co3+ atoms to form distorted corner-sharing OMn2Co2 tetrahedra. In the seventh O2- site, O2- is bonded to one Mn2+ and three Co3+ atoms to form distorted OMnCo3 tetrahedra that share corners with two OMn2Co2 tetrahedra, a cornercorner with one OMnCo3 trigonal pyramid, and an edgeedge with one OMn2Co2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mn2+ and two Co3+ atoms to form distorted OMn2Co2 tetrahedra that share corners with two OMn2Co2 tetrahedra, a cornercorner with one OMnCo3 trigonal pyramid, and an edgeedge with one OMnCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms.

MnCo₂O₄具有类尖晶石（spinel）结构，结晶于三斜晶系P1空间群（triclinic P1 space group）。其晶体结构为三维网状。存在4种不等价的二价锰离子（Mn²⁺）位点。在第一个Mn²⁺位点中，Mn²⁺与6个氧离子（O²⁻）配位形成MnO₆八面体（octahedra），该八面体与1个MnO₄四面体共享1个角顶，与5个CoO₄四面体共享多个角顶，与1个MnO₆八面体共享1条棱，同时与5个CoO₆八面体共享多条棱。Mn-O键的键长分布范围为1.94~2.20 Å。在第二个Mn²⁺位点中，Mn²⁺与4个O²⁻配位形成MnO₄四面体（tetrahedra），该四面体与3个MnO₆八面体及9个CoO₆八面体共享角顶。共享角顶的八面体倾斜角范围为56°~64°。Mn-O键长分布为1.99~2.05 Å。在第三个Mn²⁺位点中，Mn²⁺与6个O²⁻配位形成MnO₆八面体，该八面体与2个等价的MnO₄四面体共享角顶，与4个CoO₄四面体共享角顶，与1个MnO₆八面体共享1条棱，同时与5个CoO₆八面体共享多条棱。Mn-O键长分布为1.92~2.18 Å。在第四个Mn²⁺位点中，Mn²⁺与6个O²⁻配位形成MnO₆八面体，该八面体与6个CoO₄四面体共享角顶，与2个MnO₆八面体共享棱，同时与4个CoO₆八面体共享多条棱。Mn-O键长分布为1.93~2.17 Å。存在8种不等价的三价钴离子（Co³⁺）位点。在第一个Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与6个MnO₆八面体及6个CoO₆八面体共享角顶。共享角顶的八面体倾斜角范围为53°~65°。Co-O键长分布为1.94~2.00 Å。在第二个Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与3个MnO₆八面体及9个CoO₆八面体共享角顶。共享角顶的八面体倾斜角范围为55°~64°。Co-O键长分布为1.93~2.02 Å。在第三个Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与2个等价的MnO₄四面体共享角顶，与4个CoO₄四面体共享角顶，与3个MnO₆八面体共享棱，同时与3个CoO₆八面体共享多条棱。Co-O键长分布为1.90~1.97 Å。在第四个Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与1个MnO₄四面体共享1个角顶，与5个CoO₄四面体共享角顶，与3个MnO₆八面体共享棱，同时与3个CoO₆八面体共享多条棱。Co-O键长分布为1.94~1.97 Å。在第五个Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与1个MnO₄四面体共享1个角顶，与5个CoO₄四面体共享角顶，与3个MnO₆八面体共享棱，同时与3个CoO₆八面体共享多条棱。Co-O键长分布为1.92~1.97 Å。在第六个Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与2个等价的MnO₄四面体共享角顶，与4个CoO₄四面体共享角顶，与3个MnO₆八面体共享棱，同时与3个CoO₆八面体共享多条棱。Co-O键长分布为1.93~1.97 Å。在第七个Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与3个等价的MnO₄四面体共享角顶，与3个等价的CoO₄四面体共享角顶，与2个MnO₆八面体共享棱，同时与4个CoO₆八面体共享多条棱。Co-O键长分布为1.90~1.96 Å。在第八个Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与6个MnO₆八面体及6个CoO₆八面体共享角顶。共享角顶的八面体倾斜角范围为53°~65°。Co-O键长分布为1.94~2.01 Å。存在16种不等价的氧离子（O²⁻）位点。在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Mn²⁺及3个Co³⁺成键。在第二个O²⁻位点中，O²⁻与1个Mn²⁺及3个Co³⁺成键，形成畸变的共享角顶的OMnCo₃三角锥结构。在第三个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与2个Mn²⁺及2个Co³⁺成键。在第四个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与2个Mn²⁺及2个Co³⁺成键。在第五个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Mn²⁺及3个Co³⁺成键。在第六个O²⁻位点中，O²⁻与2个Mn²⁺及2个Co³⁺成键，形成畸变的共享角顶的OMn₂Co₂四面体结构。在第七个O²⁻位点中，O²⁻与1个Mn²⁺及3个Co³⁺成键，形成畸变的OMnCo₃四面体，该四面体与2个OMn₂Co₂四面体共享角顶，与1个OMnCo₃三角锥共享1个角顶，同时与1个OMn₂Co₂四面体共享1条棱。在第八个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Mn²⁺及3个Co³⁺成键。在第九个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Mn²⁺及3个Co³⁺成键。在第十个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与4个Co³⁺成键。在第十一个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Mn²⁺及3个Co³⁺成键。在第十二个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Mn²⁺及3个Co³⁺成键。在第十三个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与2个Mn²⁺及2个Co³⁺成键。在第十四个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与2个Mn²⁺及2个Co³⁺成键。在第十五个O²⁻位点中，O²⁻与2个Mn²⁺及2个Co³⁺成键，形成畸变的OMn₂Co₂四面体，该四面体与2个OMn₂Co₂四面体共享角顶，与1个OMnCo₃三角锥共享1个角顶，同时与1个OMnCo₃四面体共享1条棱。在第十六个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与2个Mn²⁺及2个Co³⁺成键。