Materials Data on Li4Mn3Cu2Sb3O16 by Materials Project

Li4Mn3Cu2Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four SbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.07 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are one shorter (2.03 Å) and three longer (2.05 Å) Li–O bond lengths. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.98–2.27 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.24 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 2.05–2.32 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.06 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 Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, and two Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Sb5+ atoms to form distorted OLiMnSb2 trigonal pyramids that share corners with four OLiMnCuSb tetrahedra, a cornercorner with one OLiMn2Cu trigonal pyramid, and edges with two OLiMnCuSb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Sb5+ atom to form distorted OLiMn2Sb tetrahedra that share corners with two equivalent OLiMn2Cu tetrahedra, corners with two OLiMnCuSb trigonal pyramids, and an edgeedge with one OLiMn2Cu trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb tetrahedra that share a cornercorner with one OLiMnCuSb tetrahedra, corners with six OLiMnSb2 trigonal pyramids, and an edgeedge with one OLiMnCuSb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb tetrahedra that share a cornercorner with one OLiMnCuSb tetrahedra, corners with six OLiMnSb2 trigonal pyramids, and an edgeedge with one OLiMnCuSb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, and two Sb5+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Cu1+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMnCuSb tetrahedra, a cornercorner with one OLiMnSb2 trigonal pyramid, and an edgeedge with one OLiMn2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb trigonal pyramids that share corners with five OLiMn2Sb tetrahedra, a cornercorner with one OLiMnCuSb trigonal pyramid, and edges with two OLiMnCuSb trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Cu1+ atom to form OLiMn2Cu tetrahedra that share corners with two equivalent OLiMn2Sb tetrahedra and corners with four OLiMn2Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb trigonal pyramids that share corners with five OLiMn2Sb tetrahedra, a cornercorner with one OLiMnCuSb trigonal pyramid, and edges with two OLiMnCuSb trigonal pyramids.

Li₄Mn₃Cu₂Sb₃O₁₆为源自黑锰矿（Hausmannite）的晶体结构，属三斜晶系P1空间群，为三维空间结构。该体系存在4种不等价Li⁺位点：
第一个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体与3个等价CuO₆八面体、4个SbO₆八面体及5个MnO₆八面体共顶点相连。共顶点八面体的倾斜角范围为53°~65°，Li-O键长分布区间为2.00~2.17 Å。
第二个Li⁺位点中，Li⁺以矩形跷跷板状配位构型与4个O²⁻结合，Li-O键长分布区间为1.78~2.07 Å。
第三个Li⁺位点中，Li⁺同样以矩形跷跷板状配位构型与4个O²⁻结合，Li-O键长分布区间为1.81~1.98 Å。
第四个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体与4个MnO₆八面体及5个SbO₆八面体共顶点相连。共顶点八面体的倾斜角范围为53°~60°，其Li-O键长包含1个较短的2.03 Å与3个较长的2.05 Å。
该体系存在3种不等价Mn⁺3.67+位点：
第一个Mn⁺3.67+位点中，Mn⁺3.67+与6个O²⁻配位形成MnO₆八面体，该八面体与2个等价CuO₆八面体共顶点、与3个LiO₄四面体共顶点，同时与4个SbO₆八面体共边相连。共顶点八面体的倾斜角范围为52°~53°，Mn-O键长分布区间为1.98~2.27 Å。
第二个Mn⁺3.67+位点中，Mn⁺3.67+与6个O²⁻配位形成MnO₆八面体，该八面体与3个LiO₄四面体共顶点、与1个CuO₆八面体共边，同时与2个等价MnO₆八面体及2个等价SbO₆八面体共边相连。Mn-O键长分布区间为1.96~2.05 Å。
第三个Mn⁺3.67+位点中，Mn⁺3.67+与6个O²⁻配位形成MnO₆八面体，该八面体与3个LiO₄四面体共顶点、与1个CuO₆八面体共边，同时与2个等价MnO₆八面体及2个等价SbO₆八面体共边相连。Mn-O键长分布区间为1.98~2.24 Å。
该体系存在2种不等价Cu⁺位点：
第一个Cu⁺位点中，Cu⁺以6配位构型与6个O²⁻结合，Cu-O键长分布区间为2.02~2.67 Å。
第二个Cu⁺位点中，Cu⁺与6个O²⁻配位形成CuO₆八面体，该八面体与2个等价MnO₆八面体、4个SbO₆八面体及3个等价LiO₄四面体共顶点，同时与1个SbO₆八面体共边、与2个MnO₆八面体共边相连。共顶点八面体的倾斜角范围为52°~55°，Cu-O键长分布区间为2.05~2.32 Å。
该体系存在3种不等价Sb⁵+位点：
第一个Sb⁵+位点中，Sb⁵+与6个O²⁻配位形成SbO₆八面体，该八面体与2个等价CuO₆八面体、3个LiO₄四面体共顶点，同时与2个等价MnO₆八面体及2个等价SbO₆八面体共边相连。共顶点八面体的倾斜角为54°，Sb-O键长分布区间为1.98~2.07 Å。
第二个Sb⁵+位点中，Sb⁵+与6个O²⁻配位形成SbO₆八面体，该八面体与2个等价CuO₆八面体、3个LiO₄四面体共顶点，同时与2个等价MnO₆八面体及2个等价SbO₆八面体共边相连。共顶点八面体的倾斜角范围为54°~55°，Sb-O键长分布区间为1.97~2.07 Å。
第三个Sb⁵+位点中，Sb⁵+与6个O²⁻配位形成SbO₆八面体，该八面体与3个LiO₄四面体共顶点、与1个CuO₆八面体共边，同时与4个MnO₆八面体共边相连。Sb-O键长分布区间为2.00~2.06 Å。
该体系存在16种不等价O²⁻位点：
第一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型分别与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合。
第二个O²⁻位点中，O²⁻为3配位构型，分别与1个Li⁺、1个Cu⁺及2个Sb⁵+结合。
第三个O²⁻位点中，O²⁻以矩形跷跷板状配位构型分别与1个Li⁺、1个Mn⁺3.67+及2个Sb⁵+结合。
第四个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁺3.67+及2个Sb⁵+结合，形成畸变OLiMnSb₂三角锥结构，该三角锥与4个OLiMnCuSb四面体共顶点，与1个OLiMn₂Cu三角锥共顶点，同时与2个OLiMnCuSb三角锥共边相连。
第五个O²⁻位点中，O²⁻与1个Li⁺、2个Mn⁺3.67+及1个Sb⁵+结合，形成畸变OLiMn₂Sb四面体，该四面体与2个等价OLiMn₂Cu四面体、2个OLiMnCuSb三角锥共顶点，同时与1个OLiMn₂Cu三角锥共边相连。
第六个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型分别与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合。
第七个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合，形成畸变OLiMnCuSb四面体，该四面体与1个OLiMnCuSb四面体共顶点，与6个OLiMnSb₂三角锥共顶点，同时与1个OLiMnCuSb四面体共边相连。
第八个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合，形成畸变OLiMnCuSb四面体，该四面体与1个OLiMnCuSb四面体共顶点，与6个OLiMnSb₂三角锥共顶点，同时与1个OLiMnCuSb四面体共边相连。
第九个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型分别与1个Li⁺、1个Cu⁺及2个Sb⁵+结合。
第十个O²⁻位点中，O²⁻与1个Li⁺、2个Mn⁺3.67+及1个Cu⁺结合，形成畸变OLiMn₂Cu三角锥结构，该三角锥与4个OLiMnCuSb四面体共顶点，与1个OLiMnSb₂三角锥共顶点，同时与1个OLiMn₂Sb四面体共边相连。
第十一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型分别与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合。
第十二个O²⁻位点中，O²⁻为4配位构型，分别与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合。
第十三个O²⁻位点中，O²⁻以矩形跷跷板状配位构型分别与1个Li⁺、2个Mn⁺3.67+及1个Sb⁵+结合。
第十四个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合，形成畸变OLiMnCuSb三角锥结构，该三角锥与5个OLiMn₂Sb四面体共顶点，与1个OLiMnCuSb三角锥共顶点，同时与2个OLiMnCuSb三角锥共边相连。
第十五个O²⁻位点中，O²⁻与1个Li⁺、2个Mn⁺3.67+及1个Cu⁺结合，形成OLiMn₂Cu四面体，该四面体与2个等价OLiMn₂Sb四面体共顶点，同时与4个OLiMn₂Cu三角锥共顶点。
第十六个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁺3.67+、1个Cu⁺及1个Sb⁵+结合，形成畸变OLiMnCuSb三角锥结构，该三角锥与5个OLiMn₂Sb四面体共顶点，与1个OLiMnCuSb三角锥共顶点，同时与2个OLiMnCuSb三角锥共边相连。