Materials Data on Li4Ti3Fe3(CoO8)2 by Materials Project

Li4Ti3Fe3(CoO8)2 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 CoO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.98 Å) and three longer (2.01 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 CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.95 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 1.91–2.24 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.98–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with four OLiFe2Co tetrahedra and edges with two equivalent OLiTiFeCo tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with four equivalent OLiTiFeCo tetrahedra and corners with three equivalent OLiTi2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom to form distorted OLiTiFeCo tetrahedra that share corners with three OLiTi2Fe tetrahedra, an edgeedge with one OLiTiFeCo tetrahedra, and an edgeedge with one OLiTi2Fe trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom to form distorted OLiFe2Co tetrahedra that share corners with two equivalent OLiTiFe2 tetrahedra and a cornercorner with one OLiTi2Fe trigonal pyramid.

Li₄Ti₃Fe₃(CoO₈)₂为尖晶石衍生结构（spinel-derived structure），结晶于单斜晶系（monoclinic）Cm空间群（space group），其晶体结构为三维骨架。存在4个不等价的Li⁺位点。
在第一个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体（tetrahedron），该四面体与3个等价的CoO₆八面体（octahedron）、4个TiO₆八面体以及5个FeO₆八面体共顶点（corner-sharing）。共顶点八面体的倾斜角范围为57°~63°，Li-O键长（bond distance）分布在1.98~2.04 Å之间。
在第二个Li⁺位点中，Li⁺以矩形跷跷板状几何构型与4个O²⁻配位，Li-O键长分布在1.80~2.05 Å之间。
在第三个Li⁺位点中，Li⁺与4个O²⁻配位形成畸变LiO₄四面体，该四面体与1个FeO₆八面体共顶点、2个等价的TiO₆八面体共顶点、3个等价的CoO₆八面体共顶点，同时与1个TiO₆八面体共边（edge-sharing），并与2个等价的FeO₆八面体共边。共顶点八面体的倾斜角范围为60°~62°，Li-O键长分布在1.78~1.98 Å之间。
在第四个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体与3个等价的CoO₆八面体、4个FeO₆八面体以及5个TiO₆八面体共顶点，共顶点八面体的倾斜角范围为55°~63°，Li-O键长包含1个较短的1.98 Å与3个较长的2.01 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⁻配位形成TiO₆八面体，该八面体与2个等价的CoO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个CoO₆八面体共边、2个等价的TiO₆八面体共边以及2个等价的FeO₆八面体共边。共顶点八面体的倾斜角范围为50°~51°，Ti-O键长分布在1.96~2.05 Å之间。
在第二个Ti⁴+位点中，Ti⁴+与6个O²⁻配位形成TiO₆八面体，该八面体与2个等价的CoO₆八面体共顶点、3个LiO₄四面体共顶点，同时与1个CoO₆八面体共边、4个等价的FeO₆八面体共边以及1个LiO₄四面体共边。共顶点八面体的倾斜角为54°，Ti-O键长包含4个较短的1.95 Å与2个较长的2.08 Å。
存在2个不等价的Fe³+位点。
在第一个Fe³+位点中，Fe³+与6个O²⁻配位形成FeO₆八面体，该八面体与2个等价的CoO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个CoO₆八面体共边以及4个等价的TiO₆八面体共边。共顶点八面体的倾斜角为53°，Fe-O键长分布在2.01~2.05 Å之间。
在第二个Fe³+位点中，Fe³+与6个O²⁻配位形成FeO₆八面体，该八面体与2个等价的CoO₆八面体共顶点、3个LiO₄四面体共顶点，同时与1个CoO₆八面体共边、2个等价的TiO₆八面体共边、2个等价的FeO₆八面体共边以及1个LiO₄四面体共边。共顶点八面体的倾斜角范围为50°~51°，Fe-O键长分布在1.98~2.08 Å之间。
存在2个不等价的Co⁺3.50+位点。
在第一个Co⁺3.50+位点中，Co⁺3.50+与6个O²⁻配位形成畸变CoO₆八面体，该八面体与2个等价的TiO₆八面体共顶点、4个等价的FeO₆八面体共顶点、6个LiO₄四面体共顶点，同时与1个FeO₆八面体共边以及2个等价的TiO₆八面体共边。共顶点八面体的倾斜角范围为50°~54°，Co-O键长分布在1.91~2.24 Å之间。
在第二个Co⁺3.50+位点中，Co⁺3.50+与6个O²⁻配位形成CoO₆八面体，该八面体与2个等价的FeO₆八面体共顶点、4个等价的TiO₆八面体共顶点、3个等价的LiO₄四面体共顶点，同时与1个TiO₆八面体共边以及2个等价的FeO₆八面体共边。共顶点八面体的倾斜角范围为50°~53°，Co-O键长分布在1.98~2.14 Å之间。
存在12个不等价的O²-位点。
在第一个O²-位点中，O²-以矩形跷跷板状几何构型分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.50+配位。
在第二个O²-位点中，O²-以4配位几何构型分别与1个Li⁺、2个等价的Ti⁴+以及1个Co⁺3.50+配位。
在第三个O²-位点中，O²-与1个Li⁺、2个等价的Ti⁴+以及1个Fe³+配位，形成畸变OLiTi₂Fe三角锥（trigonal pyramid），该三角锥与4个OLiFe₂Co四面体共顶点，并与2个等价的OLiTiFeCo四面体共边。
在第四个O²-位点中，O²-与1个Li⁺、2个等价的Ti⁴+以及1个Fe³+配位，形成畸变OLiTi₂Fe四面体，该四面体与4个等价的OLiTiFeCo四面体共顶点，并与3个等价的OLiTi₂Fe三角锥共顶点。
在第五个O²-位点中，O²-与1个Li⁺、1个Ti⁴+以及2个等价的Fe³+配位，形成畸变共顶点OLiTiFe₂四面体。
在第六个O²-位点中，O²-与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.50+配位，形成畸变OLiTiFeCo四面体，该四面体与3个OLiTi₂Fe四面体共顶点、与1个OLiTiFeCo四面体共边，并与1个OLiTi₂Fe三角锥共边。
在第七个O²-位点中，O²-以矩形跷跷板状几何构型分别与1个Li⁺、2个等价的Ti⁴+以及1个Co⁺3.50+配位。
在第八个O²-位点中，O²-以矩形跷跷板状几何构型分别与1个Li⁺、2个等价的Fe³+以及1个Co⁺3.50+配位。
在第九个O²-位点中，O²-以畸变矩形跷跷板状几何构型分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.50+配位。
在第十个O²-位点中，O²-以矩形跷跷板状几何构型分别与1个Li⁺、1个Ti⁴+以及2个等价的Fe³+配位。
在第十一个O²-位点中，O²-以矩形跷跷板状几何构型分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.50+配位。
在第十二个O²-位点中，O²-与1个Li⁺、2个等价的Fe³+以及1个Co⁺3.50+配位，形成畸变OLiFe₂Co四面体，该四面体与2个等价的OLiTiFe₂四面体共顶点，并与1个OLiTi₂Fe三角锥共顶点。