Materials Data on Li4Mn3Cu3(SbO8)2 by Materials Project

Li4Mn3Cu3(SbO8)2 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 SbO6 octahedra, corners with four CuO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 1.85–1.98 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 1.84–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four MnO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Cu–O bond distances ranging from 1.91–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cu–O bond distances ranging from 1.91–2.37 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Cu–O bond distances ranging from 1.99–2.22 Å. There are two 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 four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiCu2Sb tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Mn4+, and two Cu2+ atoms to form OLiMnCu2 tetrahedra that share corners with four OLiMnCu2 tetrahedra and an edgeedge with one OLiCu2Sb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Mn4+, and two Cu2+ atoms to form corner-sharing OLiMnCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Cu2+ atom to form corner-sharing OLiMn2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom to form distorted OLiMnCuSb tetrahedra that share corners with three OLiMnCu2 tetrahedra and an edgeedge with one OLiMn2Cu tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Cu2+ atom to form distorted OLiMn2Cu tetrahedra that share corners with four OLiCu2Sb tetrahedra and an edgeedge with one OLiMnCuSb tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, one Cu2+, and one Sb5+ atom.

Li₄Mn₃Cu₃(SbO₈)₂ 源自黑锰矿（Hausmannite）结构，结晶于三斜晶系（triclinic）P1空间群。该结构为三维框架结构，包含4个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体，该四面体与3个等价的SbO₆八面体、4个CuO₆八面体以及5个MnO₆八面体共角相连。共角八面体的倾斜角范围为54°~65°，Li—O键长分布区间为1.96~2.06 Å。在第二个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成畸变LiO₄四面体：该四面体与1个CuO₆八面体共角、与2个MnO₆八面体共角、与3个等价的SbO₆八面体共角，同时与1个MnO₆八面体共边，还与2个CuO₆八面体共边。共角八面体的倾斜角范围为58°~68°，Li—O键长分布区间为1.85~1.98 Å。在第三个Li⁺位点中，Li⁺以矩形跷跷板状配位几何与4个O²⁻原子配位，Li—O键长分布区间为1.84~2.04 Å。在第四个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体，该四面体与3个等价的SbO₆八面体、4个MnO₆八面体以及5个CuO₆八面体共角相连。共角八面体的倾斜角范围为54°~65°，Li—O键长分布区间为1.94~2.07 Å。体系中包含3个不等价的Mn⁴+位点。在第一个Mn⁴+位点中，Mn⁴+与6个O²⁻原子配位，形成MnO₆八面体，该八面体与2个等价的SbO₆八面体共角、与3个LiO₄四面体共角，同时与1个SbO₆八面体共边、与4个CuO₆八面体共边，还与1个LiO₄四面体共边。共角八面体的倾斜角范围为45°~46°，Mn—O键长分布区间为1.92~2.00 Å。在第二个Mn⁴+位点中，Mn⁴+与6个O²⁻原子配位，形成MnO₆八面体，该八面体与2个等价的SbO₆八面体共角、与4个LiO₄四面体共角，同时与1个SbO₆八面体共边、与2个等价的MnO₆八面体共边，还与2个等价的CuO₆八面体共边。共角八面体的倾斜角范围为50°~52°，Mn—O键长分布区间为1.91~2.19 Å。在第三个Mn⁴+位点中，Mn⁴+与6个O²⁻原子配位，形成MnO₆八面体，该八面体与2个等价的SbO₆八面体共角、与4个LiO₄四面体共角，同时与1个SbO₆八面体共边、与2个等价的MnO₆八面体共边，还与2个等价的CuO₆八面体共边。共角八面体的倾斜角为47°，Mn—O键长分布区间为1.92~2.03 Å。体系中包含3个不等价的Cu²+位点。在第一个Cu²+位点中，Cu²+与6个O²⁻原子配位，形成畸变CuO₆八面体，该八面体与2个等价的SbO₆八面体共角、与3个LiO₄四面体共角，同时与1个SbO₆八面体共边、与2个等价的MnO₆八面体共边、与2个等价的CuO₆八面体共边，还与1个LiO₄四面体共边。共角八面体的倾斜角范围为54°~55°，Cu—O键长分布区间为1.91~2.39 Å。在第二个Cu²+位点中，Cu²+与6个O²⁻原子配位，形成畸变CuO₆八面体，该八面体与2个等价的SbO₆八面体共角、与3个LiO₄四面体共角，同时与1个SbO₆八面体共边、与2个等价的MnO₆八面体共边、与2个等价的CuO₆八面体共边，还与1个LiO₄四面体共边。共角八面体的倾斜角范围为52°~56°，Cu—O键长分布区间为1.91~2.37 Å。在第三个Cu²+位点中，Cu²+与6个O²⁻原子配位，形成CuO₆八面体，该八面体与2个等价的SbO₆八面体共角、与4个LiO₄四面体共角，同时与1个SbO₆八面体共边、与4个MnO₆八面体共边。共角八面体的倾斜角范围为54°~56°，Cu—O键长分布区间为1.99~2.22 Å。体系中包含2个不等价的Sb⁵+位点。在第一个Sb⁵+位点中，Sb⁵+与6个O²⁻原子配位，形成SbO₆八面体，该八面体与2个等价的CuO₆八面体共角、与4个MnO₆八面体共角、与3个等价的LiO₄四面体共角，同时与1个MnO₆八面体共边，还与2个CuO₆八面体共边。共角八面体的倾斜角范围为47°~56°，Sb—O键长分布区间为2.00~2.07 Å。在第二个Sb⁵+位点中，Sb⁵+与6个O²⁻原子配位，形成SbO₆八面体，该八面体与2个等价的MnO₆八面体共角、与4个CuO₆八面体共角、与6个LiO₄四面体共角，同时与1个CuO₆八面体共边，还与2个MnO₆八面体共边。共角八面体的倾斜角范围为45°~56°，Sb—O键长分布区间为1.99~2.08 Å。体系中包含16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分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。在第二个O²⁻位点中，O²⁻与1个Li⁺、2个Cu²+以及1个Sb⁵+原子配位，形成兼具畸变共角与共边特征的OLiCu₂Sb四面体。在第三个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁴+以及2个Cu²+原子配位，形成OLiMnCu₂四面体，该四面体与4个OLiMnCu₂四面体共角相连，并与1个OLiCu₂Sb四面体共边。在第四个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁴+以及2个Cu²+原子配位，形成共角连接的OLiMnCu₂四面体。在第五个O²⁻位点中，O²⁻与1个Li⁺、2个Mn⁴+以及1个Cu²+原子配位，形成共角连接的OLiMn₂Cu四面体。在第六个O²⁻位点中，O²⁻以矩形跷跷板状配位几何分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。在第七个O²⁻位点中，O²⁻以四配位几何分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。在第八个O²⁻位点中，O²⁻以四配位几何分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。在第九个O²⁻位点中，O²⁻以矩形跷跷板状配位几何分别与1个Li⁺、2个Cu²+以及1个Sb⁵+原子配位。在第十个O²⁻位点中，O²⁻以矩形跷跷板状配位几何分别与1个Li⁺、2个Mn⁴+以及1个Sb⁵+原子配位。在第十一个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位，形成畸变OLiMnCuSb四面体，该四面体与3个OLiMnCu₂四面体共角相连，并与1个OLiMn₂Cu四面体共边。在第十二个O²⁻位点中，O²⁻以四配位几何分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。在第十三个O²⁻位点中，O²⁻与1个Li⁺、2个Mn⁴+以及1个Cu²+原子配位，形成畸变OLiMn₂Cu四面体，该四面体与4个OLiCu₂Sb四面体共角相连，并与1个OLiMnCuSb四面体共边。在第十四个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。在第十五个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何分别与1个Li⁺、2个Mn⁴+以及1个Sb⁵+原子配位。在第十六个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何分别与1个Li⁺、1个Mn⁴+、1个Cu²+以及1个Sb⁵+原子配位。