Materials Data on Li4Cr5Sn3O16 by Materials Project

Li4Cr5Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 four SnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. 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 five CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.77–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 2.06–2.08 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent 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 equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SnO6 octahedra, edges with three CrO6 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 1.99–2.03 Å. There are two 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 CrO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three CrO6 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 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms to form distorted corner-sharing OLiCrSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.20+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.20+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr3 tetrahedra and an edgeedge with one OLiCr2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr+3.20+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr+3.20+ atoms to form distorted OLiCr3 tetrahedra that share corners with two equivalent OLiCr2Sn tetrahedra and corners with two equivalent OLiCr3 trigonal pyramids.

Li₄Cr₅Sn₃O₁₆具有尖晶石衍生结构（spinel-derived），结晶于单斜晶系Cm空间群（monoclinic Cm space group）。该结构为三维框架结构，存在4个不等价的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（LiO4 tetrahedra），该四面体与4个SnO₆八面体（SnO6 octahedra）以及8个CrO₆八面体（CrO6 octahedra）通过共角相连。共角八面体的倾斜角范围为53°~65°，Li–O键存在3条较短键长（2.01 Å）与1条较长键长（2.09 Å）。
在第二个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成畸变LiO₄三角锥（LiO4 trigonal pyramids），该三角锥与1个SnO₆八面体共角、与5个CrO₆八面体共角、与1个CrO₆八面体共边，同时与2个等价的SnO₆八面体共边。共角八面体的倾斜角范围为57°~64°，Li–O键的键长分布范围为1.77~2.10 Å。
在第三个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成畸变LiO₄四面体，该四面体与2个等价的SnO₆八面体共角、与4个CrO₆八面体共角、与1个SnO₆八面体共边，同时与2个等价的CrO₆八面体共边。共角八面体的倾斜角范围为58°~65°，Li–O键的键长分布范围为1.78~1.99 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5个SnO₆八面体共角、与7个CrO₆八面体共角。共角八面体的倾斜角范围为53°~63°，Li–O键的键长分布范围为1.97~2.03 Å。
存在4个不等价的Cr³.20+位点。在第一个Cr³.20+位点中，Cr³.20+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价的SnO₆八面体共角、与4个等价的CrO₆八面体共角、与6个LiO₄四面体共角、与1个CrO₆八面体共边，同时与2个等价的SnO₆八面体共边。共角八面体的倾斜角范围为50°~54°，Cr–O键的键长分布范围为2.06~2.08 Å。
在第二个Cr³.20+位点中，Cr³.20+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价的CrO₆八面体共角、与4个LiO₄四面体共角、与1个CrO₆八面体共边、与4个等价的SnO₆八面体共边，同时与1个LiO₄三角锥共边。共角八面体的倾斜角为50°，Cr–O键的键长分布范围为2.00~2.07 Å。
在第三个Cr³.20+位点中，Cr³.20+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价的CrO₆八面体共角、与4个等价的SnO₆八面体共角、与3个等价的LiO₄四面体共角、与3个等价的LiO₄三角锥共角、与1个SnO₆八面体共边，同时与2个等价的CrO₆八面体共边。共角八面体的倾斜角范围为50°~53°，Cr–O键的键长分布范围为2.05~2.12 Å。
在第四个Cr³.20+位点中，Cr³.20+与6个O²⁻原子成键，形成CrO₆八面体，该八面体与2个等价的CrO₆八面体共角、与3个LiO₄四面体共角、与1个LiO₄三角锥共角、与2个等价的SnO₆八面体共边、与3个CrO₆八面体共边，同时与1个LiO₄四面体共边。共角八面体的倾斜角范围为50°~51°，Cr–O键的键长分布范围为1.99~2.03 Å。
存在2个不等价的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个等价的CrO₆八面体共角、与4个LiO₄四面体共角、与2个等价的SnO₆八面体共边、与3个CrO₆八面体共边，同时与1个LiO₄三角锥共边。共角八面体的倾斜角范围为52°~53°，Sn–O键的键长分布范围为2.06~2.11 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个等价的CrO₆八面体共角、与3个LiO₄四面体共角、与1个LiO₄三角锥共角、与5个CrO₆八面体共边，同时与1个LiO₄四面体共边。共角八面体的倾斜角为54°，Sn–O键的键长分布范围为2.05~2.12 Å。
存在12个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何构型与1个Li⁺、2个Cr³.20+以及1个Sn⁴+原子成键。
在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何构型与1个Li⁺、1个Cr³.20+以及2个等价的Sn⁴+原子成键。
在第三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何构型与1个Li⁺、1个Cr³.20+以及2个等价的Sn⁴+原子成键。
在第四个O²⁻位点中，O²⁻与1个Li⁺、1个Cr³.20+以及2个等价的Sn⁴+原子成键，形成畸变共角OLiCrSn₂四面体。
在第五个O²⁻位点中，O²⁻与1个Li⁺、2个等价的Cr³.20+以及1个Sn⁴+原子成键，形成兼具畸变共边与共角特征的OLiCr₂Sn四面体。
在第六个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何构型与1个Li⁺、2个Cr³.20+以及1个Sn⁴+原子成键。
在第七个O²⁻位点中，O²⁻以矩形跷跷板状配位几何构型与1个Li⁺、1个Cr³.20+以及2个等价的Sn⁴+原子成键。
在第八个O²⁻位点中，O²⁻与1个Li⁺以及3个Cr³.20+原子成键，形成畸变OLiCr₃三角锥，该三角锥与3个OLiCr₃四面体共角，同时与1个OLiCr₂Sn四面体共边。
在第九个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何构型与1个Li⁺、2个Cr³.20+以及1个Sn⁴+原子成键。
在第十个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何构型与1个Li⁺、2个等价的Cr³.20+以及1个Sn⁴+原子成键。
在第十一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何构型与1个Li⁺、2个Cr³.20+以及1个Sn⁴+原子成键。
在第十二个O²⁻位点中，O²⁻与1个Li⁺以及3个Cr³.20+原子成键，形成畸变OLiCr₃四面体，该四面体与2个等价的OLiCr₂Sn四面体共角，同时与2个等价的OLiCr₃三角锥共角。