Materials Data on Li4Ti2Nb3Cu3O16 by Materials Project

Li4Ti2Nb3Cu3O16 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 four CuO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the second 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 NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.89–2.09 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 NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent TiO5 square pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Li–O bond distances ranging from 1.89–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra, corners with five CuO6 octahedra, and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.38 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO5 square pyramid, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.48 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO5 square pyramids, corners with four LiO4 tetrahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.05–2.29 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 Nb5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with five OLiTiNbCu tetrahedra and an edgeedge with one OLiTiCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom to form corner-sharing OLiNb2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom to form a mixture of distorted corner and edge-sharing OLiTiNbCu tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb5+ atoms.

Li₄Ti₂Nb₃Cu₃O₁₆具有类褐锰矿（Hausmannite）结构，结晶于单斜晶系Cm空间群，其晶体结构为三维框架结构。该体系存在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，该四面体与4个CuO₆八面体及5个NbO₆八面体通过共顶点相连，共顶点八面体的倾斜角范围为51°~66°，Li–O键长分布区间为1.98~2.17 Å。
在第二个Li⁺位点中，Li⁺与4个O²⁻原子成键，形成LiO₄四面体，该四面体与1个CuO₆八面体共顶点、与2个等价的NbO₆八面体共顶点、与1个NbO₆八面体共边，同时与2个等价的CuO₆八面体共边，共顶点八面体的倾斜角范围为60°~66°，Li–O键长分布区间为1.89~2.09 Å。
在第三个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NbO₆八面体共顶点、与2个等价的CuO₆八面体共顶点、与2个等价的TiO₅方锥共顶点、与1个CuO₆八面体共边，同时与2个等价的NbO₆八面体共边，共顶点八面体的倾斜角范围为59°~71°，Li–O键长分布区间为1.89~2.25 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4个NbO₆八面体共顶点、与5个CuO₆八面体共顶点，同时与3个等价的TiO₅方锥共顶点，共顶点八面体的倾斜角范围为53°~67°，Li–O键长分布区间为1.99~2.06 Å。
该体系存在2个不等价的Ti⁴+位点：
在第一个Ti⁴+位点中，Ti⁴+与5个O²⁻原子成键，形成畸变的TiO₅方锥，该方锥与2个等价的NbO₆八面体共顶点、与2个等价的CuO₆八面体共顶点、与3个等价的LiO₄四面体共顶点、与2个等价的LiO₄三角锥共顶点、与1个NbO₆八面体共边，同时与2个等价的CuO₆八面体共边，共顶点八面体的倾斜角范围为48°~51°，Ti–O键长分布区间为1.80~2.08 Å。
在第二个Ti⁴+位点中，Ti⁴+采用6配位构型与6个O²⁻原子成键，Ti–O键长分布区间为1.82~2.38 Å。
该体系存在2个不等价的Nb⁵+位点：
在第一个Nb⁵+位点中，Nb⁵+与6个O²⁻原子成键，形成NbO₆八面体，该八面体与3个LiO₄四面体共顶点、与1个LiO₄三角锥共顶点、与4个等价的CuO₆八面体共边、与1个TiO₅方锥共边，同时与1个LiO₄四面体共边，Nb–O键长分布区间为1.93~2.15 Å。
在第二个Nb⁵+位点中，Nb⁵+与6个O²⁻原子成键，形成NbO₆八面体，该八面体与1个TiO₅方锥共顶点、与4个LiO₄四面体共顶点、与2个等价的NbO₆八面体共边、与2个等价的CuO₆八面体共边，同时与1个LiO₄三角锥共边，Nb–O键长分布区间为1.90~2.11 Å。
该体系存在2个不等价的Cu^1.67+位点：
在第一个Cu^1.67+位点中，Cu^1.67+与6个O²⁻原子成键，形成畸变的CuO₆八面体，该八面体与3个LiO₄四面体共顶点、与1个LiO₄三角锥共顶点、与2个等价的NbO₆八面体共边、与2个等价的CuO₆八面体共边、与1个TiO₅方锥共边，同时与1个LiO₄四面体共边，Cu–O键长分布区间为1.95~2.48 Å。
在第二个Cu^1.67+位点中，Cu^1.67+与6个O²⁻原子成键，形成CuO₆八面体，该八面体与2个等价的TiO₅方锥共顶点、与4个LiO₄四面体共顶点、与4个等价的NbO₆八面体共边，同时与1个LiO₄三角锥共边，Cu–O键长分布区间为2.05~2.29 Å。
该体系存在12个不等价的O²⁻位点：
在第一个O²⁻位点中，O²⁻采用畸变矩形跷跷板构型，与1个Li⁺、1个Ti⁴+、1个Nb⁵+及1个Cu^1.67+原子成键。
在第二个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+及2个等价的Cu^1.67+原子成键，形成兼具畸变共顶点与共边结构的OLiTiCu₂四面体。
在第三个O²⁻位点中，O²⁻与1个Li⁺、1个Nb⁵+及2个等价的Cu^1.67+原子成键，形成畸变的OLiNbCu₂四面体，该四面体与5个OLiTiNbCu四面体共顶点、与1个OLiTiCu₂四面体共边。
在第四个O²⁻位点中，O²⁻与1个Li⁺、1个Nb⁵+及2个等价的Cu^1.67+原子成键，形成共顶点结构的OLiNbCu₂四面体。
在第五个O²⁻位点中，O²⁻与1个Li⁺、2个等价的Nb⁵+及1个Cu^1.67+原子成键，形成共顶点结构的OLiNb₂Cu四面体。
在第六个O²⁻位点中，O²⁻采用4配位构型，与1个Li⁺、1个Ti⁴+、1个Nb⁵+及1个Cu^1.67+原子成键。
在第七个O²⁻位点中，O²⁻采用畸变矩形跷跷板构型，与1个Li⁺、1个Ti⁴+及2个等价的Cu^1.67+原子成键。
在第八个O²⁻位点中，O²⁻采用3配位构型，与1个Li⁺及2个等价的Nb⁵+原子成键。
在第九个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Nb⁵+及1个Cu^1.67+原子成键，形成兼具畸变共顶点与共边结构的OLiTiNbCu四面体。
在第十个O²⁻位点中，O²⁻采用矩形跷跷板构型，与1个Li⁺、2个等价的Nb⁵+及1个Cu^1.67+原子成键。
在第十一个O²⁻位点中，O²⁻采用畸变矩形跷跷板构型，与1个Li⁺、1个Ti⁴+、1个Nb⁵+及1个Cu^1.67+原子成键。
在第十二个O²⁻位点中，O²⁻采用畸变矩形跷跷板构型，与1个Li⁺、1个Ti⁴+及2个等价的Nb⁵+原子成键。