Materials Data on Li4Cr3Cu3(SbO8)2 by Materials Project

Li4Cr3Cu3(SbO8)2 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 SbO6 octahedra, corners with four CuO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 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 CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two CuO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. 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 SbO6 octahedra, corners with four CrO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.97–1.99 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 SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, 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 49–50°. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.94–2.15 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, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.98–2.10 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 CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are three shorter (2.00 Å) and three longer (2.07 Å) Sb–O bond lengths. 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 Cr4+, 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 distorted OLiCu2Sb tetrahedra that share corners with two equivalent OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Cu trigonal pyramid, and an edgeedge with one OLiCrCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form distorted OLiCrCu2 tetrahedra that share corners with four OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and an edgeedge with one OLiCu2Sb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form corner-sharing OLiCrCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu tetrahedra that share corners with two equivalent OLiCrCuSb tetrahedra and corners with five OLiCr2Cu trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, 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 Cr4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom to form distorted OLiCrCuSb tetrahedra that share corners with three OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and edges with two OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with four OLiCu2Sb tetrahedra, an edgeedge with one OLiCrCuSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with four OLiCrCu2 tetrahedra, an edgeedge with one OLiCrCuSb tetrahedra, and an edgeedge with one OLiCr2Cu trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Cu2+, and one Sb5+ atom.

Li₄Cr₃Cu₃(SbO₈)₂为尖晶石衍生结构，结晶于三斜晶系P1空间群，其结构为三维骨架。该体系存在四个不等价的Li⁺位点。
在第一个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与三个等价的SbO₆八面体、四个CuO₆八面体以及五个CrO₆八面体共角。共角八面体的倾斜角范围为57°~61°。Li-O键的键长分布在1.98~2.01 Å之间。
在第二个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成畸变LiO₄四面体，该四面体与一个CuO₆八面体共角、与两个CrO₆八面体共角、与三个等价的SbO₆八面体共角，与一个CrO₆八面体共边，与两个CuO₆八面体共边。共角八面体的倾斜角范围为60°~66°。Li-O键的键长分布在1.80~1.97 Å之间。
在第三个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成畸变LiO₄三角锥，该三角锥与一个CrO₆八面体共角、与两个CuO₆八面体共角、与三个等价的SbO₆八面体共角，与一个CuO₆八面体共边，与两个CrO₆八面体共边。共角八面体的倾斜角范围为60°~65°。Li-O键的键长分布在1.81~2.01 Å之间。
在第四个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与三个等价的SbO₆八面体、四个CrO₆八面体以及五个CuO₆八面体共角。共角八面体的倾斜角范围为57°~62°。Li-O键的键长分布在1.97~1.99 Å之间。
该体系存在三个不等价的Cr⁴+位点。
在第一个Cr⁴+位点中，Cr⁴+与六个O²⁻原子成键，形成CrO₆八面体，该八面体与两个等价的SbO₆八面体共角、与三个LiO₄四面体共角、与一个LiO₄三角锥共角，与一个SbO₆八面体共边，与四个CuO₆八面体共边，与一个LiO₄四面体共边。共角八面体的倾斜角范围为49°~50°。Cr-O键的键长分布在1.95~2.05 Å之间。
在第二个Cr⁴+位点中，Cr⁴+与六个O²⁻原子成键，形成CrO₆八面体，该八面体与两个等价的SbO₆八面体共角、与四个LiO₄四面体共角，与一个SbO₆八面体共边，与两个等价的CrO₆八面体共边，与两个等价的CuO₆八面体共边，与一个LiO₄三角锥共边。共角八面体的倾斜角为51°。Cr-O键的键长分布在1.95~2.07 Å之间。
在第三个Cr⁴+位点中，Cr⁴+与六个O²⁻原子成键，形成CrO₆八面体，该八面体与两个等价的SbO₆八面体共角、与四个LiO₄四面体共角，与一个SbO₆八面体共边，与两个等价的CrO₆八面体共边，与两个等价的CuO₆八面体共边，与一个LiO₄三角锥共边。共角八面体的倾斜角范围为50°~51°。Cr-O键的键长分布在1.95~2.07 Å之间。
该体系存在三个不等价的Cu²+位点。
在第一个Cu²+位点中，Cu²+与六个O²⁻原子成键，形成CuO₆八面体，该八面体与两个等价的SbO₆八面体共角、与三个LiO₄四面体共角、与一个LiO₄三角锥共角，与一个SbO₆八面体共边，与两个等价的CrO₆八面体共边，与两个等价的CuO₆八面体共边，与一个LiO₄四面体共边。共角八面体的倾斜角范围为52°~53°。Cu-O键的键长分布在1.94~2.14 Å之间。
在第二个Cu²+位点中，Cu²+与六个O²⁻原子成键，形成CuO₆八面体，该八面体与两个等价的SbO₆八面体共角、与三个LiO₄四面体共角、与一个LiO₄三角锥共角，与一个SbO₆八面体共边，与两个等价的CrO₆八面体共边，与两个等价的CuO₆八面体共边，与一个LiO₄四面体共边。共角八面体的倾斜角范围为52°~53°。Cu-O键的键长分布在1.94~2.15 Å之间。
在第三个Cu²+位点中，Cu²+与六个O²⁻原子成键，形成CuO₆八面体，该八面体与两个等价的SbO₆八面体共角、与四个LiO₄四面体共角，与一个SbO₆八面体共边，与四个CrO₆八面体共边，与一个LiO₄三角锥共边。共角八面体的倾斜角为53°。Cu-O键的键长分布在1.98~2.10 Å之间。
该体系存在两个不等价的Sb⁵+位点。
在第一个Sb⁵+位点中，Sb⁵+与六个O²⁻原子成键，形成SbO₆八面体，该八面体与两个等价的CuO₆八面体共角、与四个CrO₆八面体共角、与三个等价的LiO₄四面体共角、与三个等价的LiO₄三角锥共角，与一个CrO₆八面体共边，与两个CuO₆八面体共边。共角八面体的倾斜角范围为50°~53°。Sb-O键的键长分布在2.00~2.06 Å之间。
在第二个Sb⁵+位点中，Sb⁵+与六个O²⁻原子成键，形成SbO₆八面体，该八面体与两个等价的CrO₆八面体共角、与四个CuO₆八面体共角、与六个LiO₄四面体共角，与一个CuO₆八面体共边，与两个CrO₆八面体共边。共角八面体的倾斜角范围为49°~53°。其中存在三个较短的Sb-O键（键长2.00 Å）与三个较长的Sb-O键（键长2.07 Å）。
该体系存在十六个不等价的O²-位点。
在第一个O²-位点中，O²-以矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。
在第二个O²-位点中，O²-与一个Li⁺、两个Cu²+以及一个Sb⁵+原子成键，形成畸变OLiCu₂Sb四面体，该四面体与两个等价的OLiCrCu₂四面体共角、与一个OLiCr₂Cu三角锥共角，与一个OLiCrCu₂四面体共边。
在第三个O²-位点中，O²-与一个Li⁺、一个Cr⁴+以及两个Cu²+原子成键，形成畸变OLiCrCu₂四面体，该四面体与四个OLiCrCu₂四面体共角、与一个OLiCr₂Sb三角锥共角，与一个OLiCu₂Sb四面体共边。
在第四个O²-位点中，O²-与一个Li⁺、一个Cr⁴+以及两个Cu²+原子成键，形成共角OLiCrCu₂四面体。
在第五个O²-位点中，O²-与一个Li⁺、两个Cr⁴+以及一个Cu²+原子成键，形成畸变OLiCr₂Cu四面体，该四面体与两个等价的OLiCrCuSb四面体共角，且与五个OLiCr₂Cu三角锥共角。
在第六个O²-位点中，O²-以矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。
在第七个O²-位点中，O²-以畸变矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。
在第八个O²-位点中，O²-以畸变矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。
在第九个O²-位点中，O²-以矩形跷跷板状配位构型与一个Li⁺、两个Cu²+以及一个Sb⁵+原子成键。
在第十个O²-位点中，O²-以矩形跷跷板状配位构型与一个Li⁺、两个Cr⁴+以及一个Sb⁵+原子成键。
在第十一个O²-位点中，O²-以畸变矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。
在第十二个O²-位点中，O²-与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键，形成畸变OLiCrCuSb四面体，该四面体与三个OLiCrCu₂四面体共角、与一个OLiCr₂Sb三角锥共角，与两个OLiCr₂Cu三角锥共边。
在第十三个O²-位点中，O²-与一个Li⁺、两个Cr⁴+以及一个Cu²+原子成键，形成畸变OLiCr₂Cu三角锥，该三角锥与四个OLiCu₂Sb四面体共角、与一个OLiCrCuSb四面体共边，与一个OLiCr₂Sb三角锥共边。
在第十四个O²-位点中，O²-以矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。
在第十五个O²-位点中，O²-与一个Li⁺、两个Cr⁴+以及一个Sb⁵+原子成键，形成畸变OLiCr₂Sb三角锥，该三角锥与四个OLiCrCu₂四面体共角、与一个OLiCrCuSb四面体共边，与一个OLiCr₂Cu三角锥共边。
在第十六个O²-位点中，O²-以矩形跷跷板状配位构型与一个Li⁺、一个Cr⁴+、一个Cu²+以及一个Sb⁵+原子成键。