Materials Data on Li4Ti3V2Cu3O16 by Materials Project

Li4Ti3V2Cu3O16 is Hausmannite-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 three equivalent VO6 octahedra, corners with four TiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–1.98 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 TiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four CuO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.84–2.32 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.73–2.39 Å. There are two 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 VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cu–O bond distances ranging from 1.92–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 1.92–2.25 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+, one Ti4+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms.

Li₄Ti₃V₂Cu₃O₁₆为硬锰矿（Hausmannite）衍生结构，结晶于单斜晶系（monoclinic）Cm空间群（space group），整体为三维晶体结构。该体系存在4个不等价Li⁺位点：
第一个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体（tetrahedra），该四面体分别与3个等价VO₆八面体（octahedra）、4个TiO₆八面体（octahedra）及5个CuO₆八面体（octahedra）共角相连。共角八面体的倾斜角范围为53°~65°，Li—O键长分布于1.95~1.98 Å之间。
第二个Li⁺位点中，Li⁺与4个O²⁻配位形成畸变LiO₄三角锥（trigonal pyramid），该三角锥与1个TiO₆八面体（octahedra）共1个角、与2个等价CuO₆八面体（octahedra）共角、与3个等价VO₆八面体（octahedra）共角，同时与1个CuO₆八面体（octahedra）共1条边、与2个等价TiO₆八面体（octahedra）共边。共角八面体的倾斜角范围为64°~71°，Li—O键长分布于1.89~2.06 Å之间。
第三个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体（tetrahedra），该四面体与1个CuO₆八面体（octahedra）共1个角、与2个等价TiO₆八面体（octahedra）共角、与3个等价VO₆八面体（octahedra）共角，同时与1个TiO₆八面体（octahedra）共1条边、与2个等价CuO₆八面体（octahedra）共边。共角八面体的倾斜角范围为45°~66°，Li—O键长分布于1.86~2.02 Å之间。
第四个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体（tetrahedra），该四面体分别与3个等价VO₆八面体（octahedra）、4个CuO₆八面体（octahedra）及5个TiO₆八面体（octahedra）共角相连。共角八面体的倾斜角范围为49°~68°，Li—O键长包含2个较短键长（1.99 Å）与2个较长键长（2.00 Å）。
该体系存在2个不等价Ti⁴+位点：
第一个Ti⁴+位点中，Ti⁴+与6个O²⁻配位形成TiO₆八面体（octahedra），该八面体与2个等价VO₆八面体（octahedra）共角、与4个LiO₄四面体（tetrahedra）共角、与1个VO₆八面体（octahedra）共1条边、与2个等价TiO₆八面体（octahedra）共边、与2个等价CuO₆八面体（octahedra）共边，同时与1个LiO₄三角锥（trigonal pyramid）共1条边。共角八面体的倾斜角范围为53°~55°，Ti—O键长分布于1.82~2.24 Å之间。
第二个Ti⁴+位点中，Ti⁴+与6个O²⁻配位形成畸变TiO₆八面体（octahedra），该八面体与2个等价VO₆八面体（octahedra）共角、与3个LiO₄四面体（tetrahedra）共角、与1个LiO₄三角锥（trigonal pyramid）共1个角、与1个VO₆八面体（octahedra）共1条边、与4个等价CuO₆八面体（octahedra）共边，同时与1个LiO₄四面体（tetrahedra）共1条边。共角八面体的倾斜角为50°，Ti—O键长分布于1.84~2.32 Å之间。
该体系存在2个不等价V⁵+位点：
第一个V⁵+位点中，V⁵+与6个O²⁻配位形成畸变VO₆八面体（octahedra），该八面体与2个等价TiO₆八面体（octahedra）共角、与4个等价CuO₆八面体（octahedra）共角、与6个LiO₄四面体（tetrahedra）共角、与1个CuO₆八面体（octahedra）共1条边、与2个等价TiO₆八面体（octahedra）共边。共角八面体的倾斜角范围为50°~52°，V—O键长分布于1.73~2.16 Å之间。
第二个V⁵+位点中，V⁵+与6个O²⁻配位形成畸变VO₆八面体（octahedra），该八面体与2个等价CuO₆八面体（octahedra）共角、与4个等价TiO₆八面体（octahedra）共角、与3个等价LiO₄四面体（tetrahedra）共角、与3个等价LiO₄三角锥（trigonal pyramid）共角、与1个TiO₆八面体（octahedra）共1条边、与2个等价CuO₆八面体（octahedra）共边。共角八面体的倾斜角范围为43°~55°，V—O键长分布于1.73~2.39 Å之间。
该体系存在2个不等价Cu²+位点：
第一个Cu²+位点中，Cu²+与6个O²⁻配位形成CuO₆八面体（octahedra），该八面体与2个等价VO₆八面体（octahedra）共角、与4个LiO₄四面体（tetrahedra）共角、与1个VO₆八面体（octahedra）共1条边、与4个等价TiO₆八面体（octahedra）共边，同时与1个LiO₄三角锥（trigonal pyramid）共1条边。共角八面体的倾斜角为43°，Cu—O键长分布于1.92~2.19 Å之间。
第二个Cu²+位点中，Cu²+与6个O²⁻配位形成CuO₆八面体（octahedra），该八面体与2个等价VO₆八面体（octahedra）共角、与3个LiO₄四面体（tetrahedra）共角、与1个LiO₄三角锥（trigonal pyramid）共1个角、与1个VO₆八面体（octahedra）共1条边、与2个等价TiO₆八面体（octahedra）共边、与2个等价CuO₆八面体（octahedra）共边，同时与1个LiO₄四面体（tetrahedra）共1条边。共角八面体的倾斜角范围为50°~52°，Cu—O键长分布于1.92~2.25 Å之间。
该体系存在12个不等价O²⁻位点：
第一个O²⁻位点中，O²⁻以畸变矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、1个Ti⁴+、1个V⁵+及1个Cu²+原子相连。
第二个O²⁻位点中，O²⁻以畸变矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、2个等价Ti⁴+及1个V⁵+原子相连。
第三个O²⁻位点中，O²⁻以矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、2个等价Ti⁴+及1个Cu²+原子相连。
第四个O²⁻位点中，O²⁻以四面体（tetrahedra）配位几何与1个Li⁺、2个等价Ti⁴+及1个Cu²+原子相连。
第五个O²⁻位点中，O²⁻以四面体（tetrahedra）配位几何与1个Li⁺、1个Ti⁴+及2个等价Cu²+原子相连。
第六个O²⁻位点中，O²⁻以4配位几何与1个Li⁺、1个Ti⁴+、1个V⁵+及1个Cu²+原子相连。
第七个O²⁻位点中，O²⁻以畸变矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、2个等价Ti⁴+及1个V⁵+原子相连。
第八个O²⁻位点中，O²⁻以4配位几何与1个Li⁺、1个V⁵+及2个等价Cu²+原子相连。
第九个O²⁻位点中，O²⁻以畸变矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、1个Ti⁴+、1个V⁵+及1个Cu²+原子相连。
第十个O²⁻位点中，O²⁻以畸变矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、1个Ti⁴+及2个等价Cu²+原子相连。
第十一个O²⁻位点中，O²⁻以畸变矩形跷跷板状（see-saw-like）配位几何与1个Li⁺、1个Ti⁴+、1个V⁵+及1个Cu²+原子相连。
第十二个O²⁻位点中，O²⁻以4配位几何与1个Li⁺、1个V⁵+及2个等价Cu²+原子相连。