Materials Data on Li4Mn2Cr3Sn3O16 by Materials Project

Li4Cr3Mn2Sn3O16 is Spinel-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 MnO6 octahedra, corners with four SnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.76–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.81–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four CrO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 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 Cr4+, one Mn2+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiCrSn2 tetrahedra, corners with three OLiMnCrSn trigonal pyramids, and edges with two OLiMnCrSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Sn4+ atoms to form distorted OLiCrSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnCrSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra and corners with three equivalent OLiCr2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnCrSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnCrSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, and an edgeedge with one OLiMnCr2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom.

Li₄Cr₃Mn₂Sn₃O₁₆为尖晶石衍生结构，结晶于三斜晶系P1空间群（triclinic P1 space group），其结构为三维骨架。该体系存在4个非等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成LiO₄四面体（tetrahedra），该四面体与3个等价MnO₆八面体（octahedra）、4个SnO₆八面体以及5个CrO₆八面体共顶点。共顶点八面体的倾斜角范围为52°~65°，Li-O键的键长分布区间为1.98~2.08 Å。
在第二个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成畸变的LiO₄三角锥，该三角锥与1个SnO₆八面体共1个顶点、与2个CrO₆八面体共顶点、与3个等价MnO₆八面体共顶点，同时与1个CrO₆八面体共边、与2个SnO₆八面体共边。共顶点八面体的倾斜角范围为57°~65°，Li-O键的键长分布区间为1.76~2.08 Å。
在第三个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成畸变的LiO₄四面体，该四面体与1个CrO₆八面体共1个顶点、与2个SnO₆八面体共顶点、与3个等价MnO₆八面体共顶点，同时与1个SnO₆八面体共边、与2个CrO₆八面体共边。共顶点八面体的倾斜角范围为57°~66°，Li-O键的键长分布区间为1.81~2.01 Å。
在第四个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成LiO₄四面体，该四面体与3个等价MnO₆八面体共顶点、与4个CrO₆八面体共顶点以及与5个SnO₆八面体共顶点。共顶点八面体的倾斜角范围为56°~63°，Li-O键的键长分布区间为1.99~2.04 Å。
该体系存在3个非等价的Cr⁴+位点。在第一个Cr⁴+位点中，Cr⁴+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价MnO₆八面体共顶点、与4个LiO₄四面体共顶点、与1个MnO₆八面体共边，同时与4个SnO₆八面体共边、与1个LiO₄三角锥共边。共顶点八面体的倾斜角为49°，Cr-O键的键长分布区间为2.00~2.12 Å。
在第二个Cr⁴+位点中，Cr⁴+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价MnO₆八面体共顶点、与3个LiO₄四面体共顶点、与1个LiO₄三角锥共1个顶点，同时与1个MnO₆八面体共边、与2个等价CrO₆八面体共边、与2个等价SnO₆八面体共边，且与1个LiO₄四面体共边。共顶点八面体的倾斜角为51°，Cr-O键的键长分布区间为2.00~2.08 Å。
在第三个Cr⁴+位点中，Cr⁴+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价MnO₆八面体共顶点、与3个LiO₄四面体共顶点、与1个LiO₄三角锥共1个顶点，同时与1个MnO₆八面体共边、与2个等价CrO₆八面体共边、与2个等价SnO₆八面体共边，且与1个LiO₄四面体共边。共顶点八面体的倾斜角范围为50°~51°，Cr-O键的键长分布区间为2.00~2.08 Å。
该体系存在2个非等价的Mn²+位点。在第一个Mn²+位点中，Mn²+与6个O²⁻原子成键，形成MnO₆八面体，该八面体与2个等价SnO₆八面体共顶点、与4个CrO₆八面体共顶点、与6个LiO₄四面体共顶点，同时与1个CrO₆八面体共边、与2个SnO₆八面体共边。共顶点八面体的倾斜角范围为50°~56°，Mn-O键的键长分布区间为1.97~2.22 Å。
在第二个Mn²+位点中，Mn²+与6个O²⁻原子成键，形成MnO₆八面体，该八面体与2个等价CrO₆八面体共顶点、与4个SnO₆八面体共顶点、与3个等价LiO₄四面体共顶点、与3个等价LiO₄三角锥共顶点，同时与1个SnO₆八面体共边、与2个CrO₆八面体共边。共顶点八面体的倾斜角范围为49°~53°，Mn-O键的键长分布区间为1.98~2.15 Å。
该体系存在3个非等价的Sn⁴+位点。在第一个Sn⁴+位点中，Sn⁴+与6个O²⁻原子成键，形成SnO₆八面体，该八面体与2个等价MnO₆八面体共顶点、与4个LiO₄四面体共顶点、与1个MnO₆八面体共边，同时与2个等价CrO₆八面体共边、与2个等价SnO₆八面体共边，且与1个LiO₄三角锥共边。共顶点八面体的倾斜角范围为52°~53°，Sn-O键的键长分布区间为2.06~2.12 Å。
在第二个Sn⁴+位点中，Sn⁴+与6个O²⁻原子成键，形成SnO₆八面体，该八面体与2个等价MnO₆八面体共顶点、与4个LiO₄四面体共顶点、与1个MnO₆八面体共边，同时与2个等价CrO₆八面体共边、与2个等价SnO₆八面体共边，且与1个LiO₄三角锥共边。共顶点八面体的倾斜角为52°，Sn-O键的键长分布区间为2.06~2.13 Å。
在第三个Sn⁴+位点中，Sn⁴+与6个O²⁻原子成键，形成SnO₆八面体，该八面体与2个等价MnO₆八面体共顶点、与3个LiO₄四面体共顶点、与1个LiO₄三角锥共1个顶点，同时与1个MnO₆八面体共边、与4个CrO₆八面体共边，且与1个LiO₄四面体共边。共顶点八面体的倾斜角为56°，Sn-O键的键长分布区间为2.05~2.14 Å。
该体系存在16个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变的矩形跷跷板构型与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键。在第二个O²⁻位点中，O²⁻与1个Li⁺、1个Mn²+以及2个Sn⁴+原子成键，形成畸变的OLiMnSn₂四面体，该四面体与2个等价OLiCrSn₂四面体共顶点、与3个OLiMnCrSn三角锥共顶点，同时与2个OLiMnCrSn三角锥共边。在第三个O²⁻位点中，O²⁻以畸变的矩形跷跷板构型与1个Li⁺、1个Cr⁴+以及2个Sn⁴+原子成键。在第四个O²⁻位点中，O²⁻与1个Li⁺、1个Cr⁴+以及2个Sn⁴+原子成键，形成畸变的OLiCrSn₂四面体，该四面体与2个等价OLiMnSn₂四面体共顶点、与4个OLiMnCrSn三角锥共顶点。在第五个O²⁻位点中，O²⁻与1个Li⁺、2个Cr⁴+以及1个Sn⁴+原子成键，形成畸变的OLiCr₂Sn四面体，该四面体与2个等价OLiMnCr₂四面体共顶点、与3个等价OLiCr₂Sn三角锥共顶点。在第六个O²⁻位点中，O²⁻以畸变的矩形跷跷板构型与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键。在第七个O²⁻位点中，O²⁻与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键，形成畸变的OLiMnCrSn三角锥，该三角锥与3个OLiMnSn₂四面体共顶点、与2个OLiMnCrSn三角锥共顶点，同时与1个OLiMnSn₂四面体共边、与1个OLiMnCrSn三角锥共边。在第八个O²⁻位点中，O²⁻与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键，形成畸变的OLiMnCrSn三角锥，该三角锥与3个OLiMnSn₂四面体共顶点、与2个OLiMnCrSn三角锥共顶点，同时与1个OLiMnSn₂四面体共边、与1个OLiMnCrSn三角锥共边。在第九个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、1个Mn²+以及2个Sn⁴+原子成键。在第十个O²⁻位点中，O²⁻以畸变的矩形跷跷板构型与1个Li⁺、2个Cr⁴+以及1个Mn²+原子成键。在第十一个O²⁻位点中，O²⁻以畸变的矩形跷跷板构型与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键。在第十二个O²⁻位点中，O²⁻以畸变的矩形跷跷板构型与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键。在第十三个O²⁻位点中，O²⁻与1个Li⁺、2个Cr⁴+以及1个Sn⁴+原子成键，形成畸变的OLiCr₂Sn三角锥，该三角锥与4个OLiMnSn₂四面体共顶点、与2个OLiMnCrSn三角锥共顶点，同时与1个OLiMnCr₂四面体共边。在第十四个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键。在第十五个O²⁻位点中，O²⁻与1个Li⁺、2个Cr⁴+以及1个Mn²+原子成键，形成兼具畸变共顶点与共边结构的OLiMnCr₂四面体。在第十六个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、1个Cr⁴+、1个Mn²+以及1个Sn⁴+原子成键。