Materials Data on Li4Ti3Fe2Co3O16 by Materials Project

Li4Ti3Fe2Co3O16 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 FeO6 octahedra, corners with four TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.01 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. There are three 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. 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 TiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 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 four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.90–2.07 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. 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 Ti4+, one Fe3+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with three OLiTi2Co tetrahedra, a cornercorner with one OLiTiFeCo trigonal pyramid, an edgeedge with one OLiTiFeCo tetrahedra, and edges with two OLiTiFeCo trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.33+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with six OLiTi2Co tetrahedra, edges with two OLiTiFeCo tetrahedra, and an edgeedge with one OLiTiFeCo trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.33+ atom to form distorted OLiTi2Co tetrahedra that share corners with four OLiTi2Fe tetrahedra and corners with five OLiTi2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted corner-sharing OLiTiCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo tetrahedra that share corners with three OLiTi2Fe tetrahedra, a cornercorner with one OLiTiFeCo trigonal pyramid, an edgeedge with one OLiTi2Fe tetrahedra, and edges with two OLiTiFeCo trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo trigonal pyramids that share corners with four OLiTi2Fe tetrahedra, edges with two OLiTiFeCo tetrahedra, and an edgeedge with one OLiTi2Co trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiTi2Co trigonal pyramid, and edges with two OLiFeCo2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom to form distorted OLiTiFeCo tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiTi2Co trigonal pyramid, and edges with two OLiFeCo2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.33+ atoms to form distorted OLiFeCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiTi2Co trigonal pyramid, and edges with two OLiTiFeCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.33+ atom.

Li₄Ti₃Fe₂Co₃O₁₆为尖晶石衍生结构，结晶于三斜晶系P1空间群，其晶体结构为三维空间框架。存在4种不等价的Li⁺位点：
在第一个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体分别与3个等价的FeO₆八面体、4个TiO₆八面体以及5个CoO₆八面体通过顶角相连。顶角相连的八面体倾斜角范围为57°~64°，Li-O键长分布区间为1.93~2.06 Å。
在第二个Li⁺位点中，Li⁺以畸变矩形跷跷板型配位模式与4个O²⁻结合，Li-O键长分布区间为1.79~2.01 Å。
在第三个Li⁺位点中，Li⁺同样以畸变矩形跷跷板型配位模式与4个O²⁻结合，Li-O键长分布区间为1.80~1.96 Å。
在第四个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体分别与3个等价的FeO₆八面体、4个CoO₆八面体以及5个TiO₆八面体通过顶角相连。顶角相连的八面体倾斜角范围为56°~63°，Li-O键长分布区间为1.93~1.99 Å。

存在3种不等价的Ti⁴+位点：
在第一个Ti⁴+位点中，Ti⁴+与6个O²⁻配位形成TiO₆八面体，该八面体分别与2个等价的FeO₆八面体顶角相连、与3个LiO₄四面体顶角相连，与1个FeO₆八面体以边共享方式结合，与2个等价的TiO₆八面体以边共享方式结合，同时与2个等价的CoO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为51°~52°，Ti-O键长分布区间为1.92~2.02 Å。
在第二个Ti⁴+位点中，Ti⁴+与6个O²⁻配位形成TiO₆八面体，该八面体分别与2个等价的FeO₆八面体顶角相连、与3个LiO₄四面体顶角相连，与1个FeO₆八面体以边共享方式结合，与2个等价的TiO₆八面体以边共享方式结合，同时与2个等价的CoO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为51°~53°，Ti-O键长分布区间为1.95~2.01 Å。
在第三个Ti⁴+位点中，Ti⁴+与6个O²⁻配位形成TiO₆八面体，该八面体分别与2个等价的FeO₆八面体顶角相连、与3个LiO₄四面体顶角相连，与1个FeO₆八面体以边共享方式结合，与4个CoO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为52°~53°，Ti-O键长分布区间为1.95~2.06 Å。

存在2种不等价的Fe³+位点：
在第一个Fe³+位点中，Fe³+与6个O²⁻配位形成FeO₆八面体，该八面体分别与2个等价的TiO₆八面体顶角相连、与4个CoO₆八面体顶角相连、与3个等价的LiO₄四面体顶角相连，与1个CoO₆八面体以边共享方式结合，同时与2个TiO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为49°~55°，Fe-O键长分布区间为2.02~2.13 Å。
在第二个Fe³+位点中，Fe³+与6个O²⁻配位形成FeO₆八面体，该八面体分别与2个等价的CoO₆八面体顶角相连、与4个TiO₆八面体顶角相连、与3个等价的LiO₄四面体顶角相连，与1个TiO₆八面体以边共享方式结合，同时与2个CoO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为51°~53°，Fe-O键长分布区间为2.01~2.12 Å。

存在3种不等价的Co⁺3.33+位点：
在第一个Co⁺3.33+位点中，Co⁺3.33+与6个O²⁻配位形成CoO₆八面体，该八面体分别与2个等价的FeO₆八面体顶角相连、与3个LiO₄四面体顶角相连，与1个FeO₆八面体以边共享方式结合，与4个TiO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为51°~52°，Co-O键长分布区间为1.90~2.07 Å。
在第二个Co⁺3.33+位点中，Co⁺3.33+与6个O²⁻配位形成CoO₆八面体，该八面体分别与2个等价的FeO₆八面体顶角相连、与3个LiO₄四面体顶角相连，与1个FeO₆八面体以边共享方式结合，与2个等价的TiO₆八面体以边共享方式结合，同时与2个等价的CoO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为53°~55°，Co-O键长分布区间为1.97~2.06 Å。
在第三个Co⁺3.33+位点中，Co⁺3.33+与6个O²⁻配位形成CoO₆八面体，该八面体分别与2个等价的FeO₆八面体顶角相连、与3个LiO₄四面体顶角相连，与1个FeO₆八面体以边共享方式结合，与2个等价的TiO₆八面体以边共享方式结合，同时与2个等价的CoO₆八面体以边共享方式结合。顶角相连的八面体倾斜角范围为49°~51°，Co-O键长分布区间为1.90~1.94 Å。

存在16种不等价的O²⁻位点：
在第一个O²⁻位点中，O²⁻以矩形跷跷板型配位模式分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合。
在第二个O²⁻位点中，O²⁻与1个Li⁺、2个Ti⁴+以及1个Fe³+结合，形成畸变的OLiTi₂Fe四面体，该四面体分别与3个OLiTi₂Co四面体顶角相连、与1个OLiTiFeCo三角锥以顶角相连、与1个OLiTiFeCo四面体以边共享方式结合，同时与2个OLiTiFeCo三角锥以边共享方式结合。
在第三个O²⁻位点中，O²⁻与1个Li⁺、2个Ti⁴+以及1个Co⁺3.33+结合，形成畸变的OLiTi₂Co三角锥，该三角锥分别与6个OLiTi₂Co四面体顶角相连、与2个OLiTiFeCo四面体以边共享方式结合，同时与1个OLiTiFeCo三角锥以边共享方式结合。
在第四个O²⁻位点中，O²⁻与1个Li⁺、2个Ti⁴+以及1个Co⁺3.33+结合，形成畸变的OLiTi₂Co四面体，该四面体分别与4个OLiTi₂Fe四面体顶角相连、与5个OLiTi₂Co三角锥顶角相连。
在第五个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+以及2个Co⁺3.33+结合，形成畸变的顶角相连型OLiTiCo₂四面体。
在第六个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位模式分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合。
在第七个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合，形成畸变的OLiTiFeCo四面体，该四面体分别与3个OLiTi₂Fe四面体顶角相连、与1个OLiTiFeCo三角锥以顶角相连、与1个OLiTi₂Fe四面体以边共享方式结合，同时与2个OLiTiFeCo三角锥以边共享方式结合。
在第八个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合，形成畸变的OLiTiFeCo三角锥，该三角锥分别与4个OLiTi₂Fe四面体顶角相连、与2个OLiTiFeCo四面体以边共享方式结合，同时与1个OLiTi₂Co三角锥以边共享方式结合。
在第九个O²⁻位点中，O²⁻以矩形跷跷板型配位模式分别与1个Li⁺、2个Ti⁴+以及1个Fe³+结合。
在第十个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位模式分别与1个Li⁺、1个Fe³+以及2个Co⁺3.33+结合。
在第十一个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合，形成畸变的OLiTiFeCo四面体，该四面体分别与4个OLiTiCo₂四面体顶角相连、与1个OLiTi₂Co三角锥以顶角相连，同时与2个OLiFeCo₂四面体以边共享方式结合。
在第十二个O²⁻位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合，形成畸变的OLiTiFeCo四面体，该四面体分别与4个OLiTiCo₂四面体顶角相连、与1个OLiTi₂Co三角锥以顶角相连，同时与2个OLiFeCo₂四面体以边共享方式结合。
在第十三个O²⁻位点中，O²⁻以矩形跷跷板型配位模式分别与1个Li⁺、1个Ti⁴+以及2个Co⁺3.33+结合。
在第十四个O²⁻位点中，O²⁻以矩形跷跷板型配位模式分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合。
在第十五个O²⁻位点中，O²⁻与1个Li⁺、1个Fe³+以及2个Co⁺3.33+结合，形成畸变的OLiFeCo₂四面体，该四面体分别与4个OLiTiCo₂四面体顶角相连、与1个OLiTi₂Co三角锥以顶角相连，同时与2个OLiTiFeCo四面体以边共享方式结合。
在第十六个O²⁻位点中，O²⁻以矩形跷跷板型配位模式分别与1个Li⁺、1个Ti⁴+、1个Fe³+以及1个Co⁺3.33+结合。