Materials Data on Li4Ti3Mn2Ni3O16 by Materials Project

Li4Ti3Mn2Ni3O16 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 three equivalent MnO6 octahedra, corners with four TiO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There is three shorter (1.95 Å) and one longer (1.97 Å) Li–O bond length. 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 NiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Li–O bond distances ranging from 1.79–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Li–O bond distances ranging from 1.79–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four NiO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There is three shorter (1.97 Å) and one longer (1.98 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 MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is five shorter (1.97 Å) and one longer (1.99 Å) Ti–O bond length. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.97–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 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 Mn5+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn5+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with two equivalent OLiTi2Ni tetrahedra and a cornercorner with one OLiTiNi2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted corner-sharing OLiTi2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni2+ atoms to form OLiTiNi2 tetrahedra that share corners with two equivalent OLiMnNi2 tetrahedra and corners with three equivalent OLiTiNi2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ 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 Mn5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni2+ atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with three equivalent OLiTiNi2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, and an edgeedge with one OLiMnNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn5+, and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing OLiMnNi2 tetrahedra.Li₄Ti₃Mn₂Ni₃O₁₆为尖晶石衍生结构，结晶于单斜晶系Cm空间群。该结构为三维网状结构，存在4个不等价的Li⁺位点。 在第一个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体，该四面体与3个等价MnO₆八面体、4个TiO₆八面体以及5个NiO₆八面体共顶点相连。共顶点八面体的倾斜角范围为52°~65°。Li-O键存在3条较短键长（1.95 埃（Å））与1条较长键长（1.97 埃（Å））。 在第二个Li⁺位点中，Li⁺与4个O²⁻成键，形成畸变LiO₄三角锥，该结构与1个TiO₆八面体共顶点、2个等价NiO₆八面体共顶点、3个等价MnO₆八面体共顶点，同时与1个NiO₆八面体共边、2个等价TiO₆八面体共边相连。共顶点八面体的倾斜角范围为62°~65°。Li-O键长分布范围为1.79~2.13 埃（Å）。 在第三个Li⁺位点中，Li⁺与4个O²⁻成键，形成畸变LiO₄四面体，该四面体与1个NiO₆八面体共顶点、2个等价TiO₆八面体共顶点、3个等价MnO₆八面体共顶点，同时与1个TiO₆八面体共边、2个等价NiO₆八面体共边相连。共顶点八面体的倾斜角范围为61°~67°。Li-O键长分布范围为1.79~2.00 埃（Å）。 在第四个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体，该四面体与3个等价MnO₆八面体、4个NiO₆八面体以及5个TiO₆八面体共顶点相连。共顶点八面体的倾斜角范围为55°~65°。Li-O键存在3条较短键长（1.97 埃（Å））与1条较长键长（1.98 埃（Å））。 存在2个不等价的Ti⁴⁺位点。在第一个Ti⁴⁺位点中，Ti⁴⁺与6个O²⁻成键，形成TiO₆八面体，该八面体与2个等价MnO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个MnO₆八面体共边、2个等价TiO₆八面体共边、2个等价NiO₆八面体共边，还与1个LiO₄三角锥共边相连。共顶点八面体的倾斜角范围为48°~50°。Ti-O键长分布范围为1.93~2.02 埃（Å）。 在第二个Ti⁴⁺位点中，Ti⁴⁺与6个O²⁻成键，形成TiO₆八面体，该八面体与2个等价MnO₆八面体共顶点、3个LiO₄四面体共顶点，同时与1个LiO₄三角锥共顶点、1个MnO₆八面体共边，还与4个等价NiO₆八面体共边、1个LiO₄四面体共边相连。共顶点八面体的倾斜角为46°。Ti-O键存在5条较短键长（1.97 埃（Å））与1条较长键长（1.99 埃（Å））。 存在2个不等价的Mn⁵⁺位点。在第一个Mn⁵⁺位点中，Mn⁵⁺与6个O²⁻成键，形成MnO₆八面体，该八面体与2个等价TiO₆八面体共顶点、4个等价NiO₆八面体共顶点、6个LiO₄四面体共顶点，同时与1个NiO₆八面体共边、2个等价TiO₆八面体共边相连。共顶点八面体的倾斜角范围为46°~52°。Mn-O键长分布范围为1.93~2.00 埃（Å）。 在第二个Mn⁵⁺位点中，Mn⁵⁺与6个O²⁻成键，形成MnO₆八面体，该八面体与2个等价NiO₆八面体共顶点、4个等价TiO₆八面体共顶点、3个等价LiO₄四面体共顶点、3个等价LiO₄三角锥共顶点，同时与1个TiO₆八面体共边、2个等价NiO₆八面体共边相连。共顶点八面体的倾斜角范围为48°~52°。Mn-O键长分布范围为1.94~2.09 埃（Å）。 存在2个不等价的Ni²⁺位点。在第一个Ni²⁺位点中，Ni²⁺与6个O²⁻成键，形成NiO₆八面体，该八面体与2个等价MnO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个MnO₆八面体共边、4个等价TiO₆八面体共边，还与1个LiO₄三角锥共边相连。共顶点八面体的倾斜角为52°。Ni-O键长分布范围为1.97~2.10 埃（Å）。 在第二个Ni²⁺位点中，Ni²⁺与6个O²⁻成键，形成NiO₆八面体，该八面体与2个等价MnO₆八面体共顶点、3个LiO₄四面体共顶点，同时与1个LiO₄三角锥共顶点、1个MnO₆八面体共边，还与2个等价TiO₆八面体共边、2个等价NiO₆八面体共边，以及1个LiO₄四面体共边相连。共顶点八面体的倾斜角为52°。Ni-O键长分布范围为1.89~2.14 埃（Å）。 存在12个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Li⁺、1个Ti⁴⁺、1个Mn⁵⁺以及1个Ni²⁺成键。 在第二个O²⁻位点中，O²⁻与1个Li⁺、2个等价Ti⁴⁺以及1个Mn⁵⁺成键，形成畸变OLiTi₂Mn三角锥，该三角锥与2个等价OLiTi₂Ni四面体共顶点，同时与1个OLiTiNi₂三角锥共顶点相连。 在第三个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、2个等价Ti⁴⁺以及1个Ni²⁺成键。 在第四个O²⁻位点中，O²⁻与1个Li⁺、2个等价Ti⁴⁺以及1个Ni²⁺成键，形成畸变共顶点OLiTi₂Ni四面体。 在第五个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴⁺以及2个等价Ni²⁺成键，形成OLiTiNi₂四面体，该四面体与2个等价OLiMnNi₂四面体共顶点，同时与3个等价OLiTiNi₂三角锥共顶点相连。 在第六个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Li⁺、1个Ti⁴⁺、1个Mn⁵⁺以及1个Ni²⁺成键。 在第七个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Li⁺、2个等价Ti⁴⁺以及1个Mn⁵⁺成键。 在第八个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Mn⁵⁺以及2个等价Ni²⁺成键。 在第九个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Li⁺、1个Ti⁴⁺、1个Mn⁵⁺以及1个Ni²⁺成键。 在第十个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴⁺以及2个等价Ni²⁺成键，形成畸变OLiTiNi₂三角锥，该三角锥与3个等价OLiTiNi₂四面体共顶点、1个OLiTi₂Mn三角锥共顶点，同时与1个OLiMnNi₂四面体共边相连。 在第十一个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Ti⁴⁺、1个Mn⁵⁺以及1个Ni²⁺成键。 在第十二个O²⁻位点中，O²⁻与1个Li⁺、1个Mn⁵⁺以及2个等价Ni²⁺成键，形成兼具畸变共顶点与共边结构的OLiMnNi₂四面体。