Materials Data on Li4Fe3Cu3(SnO8)2 by Materials Project

Li4Fe3Cu3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the second O site, O is bonded to one Li, two Cu, and one Sn atom to form distorted OLiCu2Sn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the third O site, O is bonded to one Li, one Fe, and two Cu atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with four OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the fourth O site, O is bonded to one Li, one Fe, and two Cu atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O is bonded to one Li, two Fe, and one Cu atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent OLiFe2Sn tetrahedra and corners with two equivalent OLiFeCuSn trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the seventh O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiCu2Sn trigonal pyramid, and edges with two OLiCu2Sn trigonal pyramids. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Cu, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the twelfth O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with three OLiFe2Cu tetrahedra, a cornercorner with one OLiFeCu2 trigonal pyramid, and an edgeedge with one OLiFe2Sn tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the fifteenth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiFe2Cu tetrahedra, corners with two OLiFeCu2 trigonal pyramids, and an edgeedge with one OLiFeCuSn trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom.

化合物Li₄Fe₃Cu₃(SnO₈)₂具有尖晶石衍生结构，结晶于三斜晶系P1空间群，其结构为三维骨架。该体系存在4种不等价的锂（Li）位点：
1. 第一种Li位点：Li与4个O原子配位形成LiO₄四面体，该多面体分别与3个等价的SnO₆八面体、4个CuO₆八面体以及5个FeO₆八面体共顶相连。共顶八面体的倾斜角范围为57°~61°，Li-O键长分布在1.92~2.10 Å之间。
2. 第二种Li位点：Li与4个O原子配位形成畸变LiO₄三角锥，该多面体与1个CuO₆八面体共顶、2个FeO₆八面体共顶、3个等价的SnO₆八面体共顶，同时与1个FeO₆八面体共边、2个CuO₆八面体共边。共顶八面体的倾斜角范围为59°~65°，Li-O键长分布在1.84~1.96 Å之间。
3. 第三种Li位点：Li以矩形跷板式配位构型与4个O原子结合，Li-O键长分布在1.85~2.01 Å之间。
4. 第四种Li位点：Li与4个O原子配位形成LiO₄四面体，该多面体分别与3个等价的SnO₆八面体、4个FeO₆八面体以及5个CuO₆八面体共顶相连。共顶八面体的倾斜角范围为56°~63°，Li-O键长分布在1.95~2.09 Å之间。

该体系存在3种不等价的铁（Fe）位点：
1. 第一种Fe位点：Fe与6个O原子配位形成FeO₆八面体，该多面体与2个等价的SnO₆八面体共顶、3个LiO₄四面体共顶，同时与1个SnO₆八面体共边、4个CuO₆八面体共边，以及1个LiO₄三角锥共边。共顶八面体的倾斜角范围为50°~53°，Fe-O键长分布在2.01~2.05 Å之间。
2. 第二种Fe位点：Fe与6个O原子配位形成FeO₆八面体，该多面体与2个等价的SnO₆八面体共顶、3个LiO₄四面体共顶、1个LiO₄三角锥共顶，同时与1个SnO₆八面体共边、2个等价的FeO₆八面体共边，以及2个等价的CuO₆八面体共边。共顶八面体的倾斜角范围为49°~54°，Fe-O键长分布在2.01~2.06 Å之间。
3. 第三种Fe位点：Fe与6个O原子配位形成FeO₆八面体，该多面体与2个等价的SnO₆八面体共顶、3个LiO₄四面体共顶、1个LiO₄三角锥共顶，同时与1个SnO₆八面体共边、2个等价的FeO₆八面体共边，以及2个等价的CuO₆八面体共边。共顶八面体的倾斜角范围为51°~52°，Fe-O键长分布在2.01~2.07 Å之间。

该体系存在3种不等价的铜（Cu）位点：
1. 第一种Cu位点：Cu与6个O原子配位形成CuO₆八面体，该多面体与2个等价的SnO₆八面体共顶、3个LiO₄四面体共顶，同时与1个SnO₆八面体共边、2个等价的FeO₆八面体共边、2个等价的CuO₆八面体共边，以及1个LiO₄三角锥共边。共顶八面体的倾斜角范围为52°~53°，Cu-O键长分布在1.93~2.08 Å之间。
2. 第二种Cu位点：Cu与6个O原子配位形成CuO₆八面体，该多面体与2个等价的SnO₆八面体共顶、3个LiO₄四面体共顶，同时与1个SnO₆八面体共边、2个等价的FeO₆八面体共边、2个等价的CuO₆八面体共边，以及1个LiO₄三角锥共边。共顶八面体的倾斜角范围为52°~55°，Cu-O键长分布在1.93~2.11 Å之间。
3. 第三种Cu位点：Cu与6个O原子配位形成CuO₆八面体，该多面体与2个等价的SnO₆八面体共顶、3个LiO₄四面体共顶、1个LiO₄三角锥共顶，同时与1个SnO₆八面体共边、4个FeO₆八面体共边。共顶八面体的倾斜角范围为53°~54°，Cu-O键长分布在1.89~2.11 Å之间。

该体系存在2种不等价的锡（Sn）位点：
1. 第一种Sn位点：Sn与6个O原子配位形成SnO₆八面体，该多面体与2个等价的CuO₆八面体共顶、4个FeO₆八面体共顶、3个等价的LiO₄四面体共顶，同时与1个FeO₆八面体共边、2个CuO₆八面体共边。共顶八面体的倾斜角范围为49°~54°，Sn-O键长分布在2.06~2.16 Å之间。
2. 第二种Sn位点：Sn与6个O原子配位形成SnO₆八面体，该多面体与2个等价的FeO₆八面体共顶、4个CuO₆八面体共顶、3个等价的LiO₄四面体共顶、3个等价的LiO₄三角锥共顶，同时与1个CuO₆八面体共边、2个FeO₆八面体共边。共顶八面体的倾斜角范围为50°~55°，Sn-O键长分布在2.07~2.16 Å之间。

该体系存在16种不等价的氧（O）位点：
1. 第一种O位点：O以矩形跷板式配位构型分别与1个Li、1个Fe、1个Cu以及1个Sn原子结合。
2. 第二种O位点：O与1个Li、2个Cu以及1个Sn原子配位形成畸变OLiCu₂Sn三角锥，该多面体与2个等价的OLiFeCu₂四面体共顶、1个OLiFeCuSn三角锥共顶，同时与2个OLiFeCuSn三角锥共边。
3. 第三种O位点：O与1个Li、1个Fe以及2个Cu原子配位形成畸变OLiFeCu₂三角锥，该多面体与4个OLiFeCu₂四面体共顶、1个OLiFeCuSn三角锥共顶，同时与2个OLiFeCuSn三角锥共边。
4. 第四种O位点：O与1个Li、1个Fe以及2个Cu原子配位形成共顶相连的OLiFeCu₂四面体。
5. 第五种O位点：O与1个Li、2个Fe以及1个Cu原子配位形成畸变OLiFe₂Cu四面体，该多面体与2个等价的OLiFe₂Sn四面体共顶，同时与2个等价的OLiFeCuSn三角锥共顶。
6. 第六种O位点：O以矩形跷板式配位构型分别与1个Li、1个Fe、1个Cu以及1个Sn原子结合。
7. 第七种O位点：O与1个Li、1个Fe、1个Cu以及1个Sn原子配位形成畸变OLiFeCuSn三角锥，该多面体与2个等价的OLiFeCu₂四面体共顶、1个OLiCu₂Sn三角锥共顶，同时与2个OLiCu₂Sn三角锥共边。
8. 第八种O位点：O以畸变矩形跷板式配位构型分别与1个Li、1个Fe、1个Cu以及1个Sn原子结合。
9. 第九种O位点：O以矩形跷板式配位构型分别与1个Li、2个Cu以及1个Sn原子结合。
10. 第十种O位点：O以矩形跷板式配位构型分别与1个Li、2个Fe以及1个Sn原子结合。
11. 第十一种O位点：O以畸变矩形跷板式配位构型分别与1个Li、1个Fe、1个Cu以及1个Sn原子结合。
12. 第十二种O位点：O与1个Li、1个Fe、1个Cu以及1个Sn原子配位形成畸变OLiFeCuSn三角锥，该多面体与3个OLiFe₂Cu四面体共顶、1个OLiFeCu₂三角锥共顶，同时与1个OLiFe₂Sn四面体共边。
13. 第十三种O位点：O以矩形跷板式配位构型分别与1个Li、2个Fe以及1个Cu原子结合。
14. 第十四种O位点：O以矩形跷板式配位构型分别与1个Li、1个Fe、1个Cu以及1个Sn原子结合。
15. 第十五种O位点：O与1个Li、2个Fe以及1个Sn原子配位形成畸变OLiFe₂Sn四面体，该多面体与2个等价的OLiFe₂Cu四面体共顶、2个OLiFeCu₂三角锥共顶，同时与1个OLiFeCuSn三角锥共边。
16. 第十六种O位点：O以矩形跷板式配位构型分别与1个Li、1个Fe、1个Cu以及1个Sn原子结合。