Materials Data on Mn11Cu7O24 by Materials Project

Mn11Cu7O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six 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 second Mn+3.36+ site, Mn+3.36+ 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 1.98–2.17 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent 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 fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six 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 1.98–2.15 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six 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 1.98–2.09 Å. In the sixth Mn+3.36+ site, Mn+3.36+ 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 1.99–2.16 Å. In the seventh Mn+3.36+ site, Mn+3.36+ 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 1.96–2.07 Å. In the eighth Mn+3.36+ site, Mn+3.36+ 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 1.99–2.18 Å. In the ninth Mn+3.36+ site, Mn+3.36+ 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 1.98–2.16 Å. In the tenth Mn+3.36+ site, Mn+3.36+ 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 1.98–2.06 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six 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 1.98–2.11 Å. There are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.14 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Cu–O bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the sixth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the tenth O2- site, O2- is bonded to two Mn+3.36+ and two Cu+1.57+ atoms to form distorted corner-sharing OMn2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the fifteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twentieth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids.

Mn₁₁Cu₇O₂₄ 具有类尖晶石（Spinel-like）结构，结晶于三斜晶系P1空间群（triclinic P1 space group）。该结构为三维网状结构，存在11个不等价的Mn⁺³·³⁶⁺位点。
在第一个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点、与1个CuO₆八面体共棱，同时与5个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.07 Å。
在第二个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.17 Å。
在第三个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点、与2个等价的CuO₆八面体共棱，同时与4个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.03 Å。
在第四个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点、与1个CuO₆八面体共棱，同时与5个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.15 Å。
在第五个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点、与1个CuO₆八面体共棱，同时与5个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.09 Å。
在第六个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Mn–O键长分布范围为1.99~2.16 Å。
在第七个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Mn–O键长分布范围为1.96~2.07 Å。
在第八个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Mn–O键长分布范围为1.99~2.18 Å。
在第九个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.16 Å。
在第十个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.06 Å。
在第十一个Mn⁺³·³⁶⁺位点中，Mn⁺³·³⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个CuO₄四面体共顶点、与1个CuO₆八面体共棱，同时与5个MnO₆八面体共棱。Mn–O键长分布范围为1.98~2.11 Å。
该体系存在7个不等价的Cu⁺¹·⁵⁷⁺位点。
在第一个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与4个O²⁻原子配位形成CuO₄四面体，该四面体与1个CuO₆八面体共顶点、与11个MnO₆八面体共顶点。共顶点八面体的倾斜角范围为56°~61°。Cu–O键长分布范围为1.98~2.04 Å。
在第二个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与4个O²⁻原子配位形成CuO₄四面体，该四面体与1个CuO₆八面体共顶点、与11个MnO₆八面体共顶点。共顶点八面体的倾斜角范围为55°~62°。Cu–O键长分布范围为1.99~2.05 Å。
在第三个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与6个O²⁻原子配位形成CuO₆八面体，该八面体与6个CuO₄四面体共顶点，同时与6个MnO₆八面体共棱。Cu–O键长分布范围为2.06~2.14 Å。
在第四个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与4个O²⁻原子配位形成CuO₄四面体，该四面体与1个CuO₆八面体共顶点、与11个MnO₆八面体共顶点。共顶点八面体的倾斜角范围为55°~63°。存在3条较短的Cu–O键（键长2.00 Å）与1条较长的Cu–O键（键长2.03 Å）。
在第五个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与4个O²⁻原子配位形成CuO₄四面体，该四面体与1个CuO₆八面体共顶点、与11个MnO₆八面体共顶点。共顶点八面体的倾斜角范围为56°~60°。Cu–O键长分布范围为1.98~2.01 Å。
在第六个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与4个O²⁻原子配位形成CuO₄四面体，该四面体与1个CuO₆八面体共顶点、与11个MnO₆八面体共顶点。共顶点八面体的倾斜角范围为55°~63°。Cu–O键长分布范围为1.98~2.01 Å。
在第七个Cu⁺¹·⁵⁷⁺位点中，Cu⁺¹·⁵⁷⁺与4个O²⁻原子配位形成CuO₄四面体，该四面体与1个CuO₆八面体共顶点、与11个MnO₆八面体共顶点。共顶点八面体的倾斜角范围为55°~63°。Cu–O键长分布范围为1.98~2.04 Å。
该体系存在24个不等价的O²⁻位点。
在第一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第二个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第四个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成畸变共顶点OMn₃Cu三角锥。
在第五个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Mn⁺³·³⁶⁺和2个Cu⁺¹·⁵⁷⁺原子结合。
在第六个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成畸变共顶点OMn₃Cu三角锥。
在第七个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Mn⁺³·³⁶⁺和2个Cu⁺¹·⁵⁷⁺原子结合。
在第八个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第九个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Mn⁺³·³⁶⁺和2个Cu⁺¹·⁵⁷⁺原子结合。
在第十个O²⁻位点中，O²⁻与2个Mn⁺³·³⁶⁺和2个Cu⁺¹·⁵⁷⁺原子结合，形成畸变共顶点OMn₂Cu₂三角锥。
在第十一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Mn⁺³·³⁶⁺和2个Cu⁺¹·⁵⁷⁺原子结合。
在第十二个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第十三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第十四个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Mn⁺³·³⁶⁺和2个Cu⁺¹·⁵⁷⁺原子结合。
在第十五个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成兼具畸变共棱与共顶点特征的OMn₃Cu三角锥。
在第十六个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成兼具畸变共棱与共顶点特征的OMn₃Cu三角锥。
在第十七个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成兼具畸变共棱与共顶点特征的OMn₃Cu三角锥。
在第十八个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成兼具畸变共棱与共顶点特征的OMn₃Cu三角锥。
在第十九个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第二十个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成兼具畸变共棱与共顶点特征的OMn₃Cu三角锥。
在第二十一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第二十二个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第二十三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合。
在第二十四个O²⁻位点中，O²⁻与3个Mn⁺³·³⁶⁺和1个Cu⁺¹·⁵⁷⁺原子结合，形成畸变共顶点OMn₃Cu三角锥。