Materials Data on Li4Cr3Fe2Co3O16 by Materials Project

Li4Cr3Fe2Co3O16 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 CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–2.04 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 1.79–1.96 Å. In the third 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 1.78–1.93 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 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 51–53°. There are a spread of Cr–O bond distances ranging from 1.90–2.04 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 CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.11 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 CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.87–2.02 Å. In the second Co+2.33+ site, Co+2.33+ 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 CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the third Co+2.33+ site, Co+2.33+ 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 CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. 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 Cr5+, one Fe3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr5+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Co tetrahedra and edges with two OLiCrFeCo tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr5+, and one Co+2.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr5+, and one Co+2.33+ atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Co+2.33+ atoms to form distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFeCo tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFeCo tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr5+, 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+2.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiFeCo2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCrCo2 tetrahedra 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 Cr5+, and two Co+2.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+2.33+ atoms to form distorted OLiFeCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiCrFeCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom.Li₄Cr₃Fe₂Co₃O₁₆为尖晶石衍生结构，结晶于三斜晶系P1空间群（P1 space group），晶体结构为三维网状框架。该体系存在4个不等价Li⁺晶位：在第一个Li⁺晶位中，Li⁺与4个O²⁻键合形成LiO₄四面体（LiO₄ tetrahedron），该四面体分别与3个等价的FeO₆八面体（FeO₆ octahedron）、4个CrO₆八面体（CrO₆ octahedron）以及5个CoO₆八面体（CoO₆ octahedron）共顶点相连，共顶点八面体的倾斜角范围为55°~65°，Li—O键的键长分布区间为1.93~2.04 Å；在第二个Li⁺晶位中，Li⁺以矩形跷跷板型配位几何与4个O²⁻键合，Li—O键的键长分布区间为1.79~1.96 Å；在第三个Li⁺晶位中，Li⁺同样以矩形跷跷板型配位几何与4个O²⁻键合，Li—O键的键长分布区间为1.78~1.93 Å；在第四个Li⁺晶位中，Li⁺与4个O²⁻键合形成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CrO₆八面体共顶点相连，共顶点八面体的倾斜角范围为56°~64°，Li—O键的键长分布区间为1.92~2.02 Å。该体系存在3个不等价Cr⁵⁺晶位：在第一个Cr⁵⁺晶位中，Cr⁵⁺与6个O²⁻键合形成CrO₆八面体，该八面体分别与2个等价的FeO₆八面体共顶点、与3个LiO₄四面体共顶点，与1个FeO₆八面体共边，与2个等价的CrO₆八面体共边，以及与2个等价的CoO₆八面体共边，共顶点八面体的倾斜角为54°，Cr—O键的键长分布区间为1.98~2.04 Å；在第二个Cr⁵⁺晶位中，Cr⁵⁺与6个O²⁻键合形成CrO₆八面体，该八面体分别与2个等价的FeO₆八面体共顶点、与3个LiO₄四面体共顶点，与1个FeO₆八面体共边，与2个等价的CrO₆八面体共边，以及与2个等价的CoO₆八面体共边，共顶点八面体的倾斜角为51°，Cr—O键的键长分布区间为1.92~1.98 Å；在第三个Cr⁵⁺晶位中，Cr⁵⁺与6个O²⁻键合形成CrO₆八面体，该八面体分别与2个等价的FeO₆八面体共顶点、与3个LiO₄四面体共顶点，与1个FeO₆八面体共边，以及与4个CoO₆八面体共边，共顶点八面体的倾斜角范围为51°~53°，Cr—O键的键长分布区间为1.90~2.04 Å。该体系存在2个不等价Fe³⁺晶位：在第一个Fe³⁺晶位中，Fe³⁺与6个O²⁻键合形成FeO₆八面体，该八面体分别与2个等价的CrO₆八面体共顶点、与4个CoO₆八面体共顶点、与3个等价的LiO₄四面体共顶点，与1个CoO₆八面体共边，以及与2个CrO₆八面体共边，共顶点八面体的倾斜角范围为50°~54°，Fe—O键的键长分布区间为2.01~2.11 Å；在第二个Fe³⁺晶位中，Fe³⁺与6个O²⁻键合形成FeO₆八面体，该八面体分别与2个等价的CoO₆八面体共顶点、与4个CrO₆八面体共顶点、与3个等价的LiO₄四面体共顶点，与1个CrO₆八面体共边，以及与2个CoO₆八面体共边，共顶点八面体的倾斜角范围为50°~54°，Fe—O键的键长分布区间为2.00~2.10 Å。该体系存在3个不等价Co⁺2.33+晶位：在第一个Co⁺2.33+晶位中，Co⁺2.33+与6个O²⁻键合形成CoO₆八面体，该八面体分别与2个等价的FeO₆八面体共顶点、与3个LiO₄四面体共顶点，与1个FeO₆八面体共边，以及与4个CrO₆八面体共边，共顶点八面体的倾斜角范围为50°~51°，Co—O键的键长分布区间为1.87~2.02 Å；在第二个Co⁺2.33+晶位中，Co⁺2.33+与6个O²⁻键合形成CoO₆八面体，该八面体分别与2个等价的FeO₆八面体共顶点、与3个LiO₄四面体共顶点，与1个FeO₆八面体共边，与2个等价的CrO₆八面体共边，以及与2个等价的CoO₆八面体共边，共顶点八面体的倾斜角范围为53°~54°，Co—O键的键长分布区间为1.97~2.02 Å；在第三个Co⁺2.33+晶位中，Co⁺2.33+与6个O²⁻键合形成CoO₆八面体，该八面体分别与2个等价的FeO₆八面体共顶点、与3个LiO₄四面体共顶点，与1个FeO₆八面体共边，与2个等价的CrO₆八面体共边，以及与2个等价的CoO₆八面体共边，共顶点八面体的倾斜角范围为50°~51°，存在3条较短的Co—O键（键长1.91 Å）与3条较长的Co—O键（键长1.92 Å）。该体系存在16个不等价O²⁻晶位：在第一个O²⁻晶位中，O²⁻以矩形跷跷板型配位几何分别与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合；在第二个O²⁻晶位中，O²⁻与1个Li⁺、2个Cr⁵⁺以及1个Fe³⁺键合，形成畸变的OLiCr₂Fe四面体，该四面体分别与4个OLiCr₂Co四面体共顶点，且与2个OLiCrFeCo四面体共边；在第三个O²⁻晶位中，O²⁻以矩形跷跷板型配位几何分别与1个Li⁺、2个Cr⁵⁺以及1个Co⁺2.33+键合；在第四个O²⁻晶位中，O²⁻与1个Li⁺、2个Cr⁵⁺以及1个Co⁺2.33+键合，形成畸变的共顶点OLiCr₂Co四面体；在第五个O²⁻晶位中，O²⁻与1个Li⁺、1个Cr⁵⁺以及2个Co⁺2.33+键合，形成畸变的共顶点OLiCrCo₂四面体；在第六个O²⁻晶位中，O²⁻以矩形跷跷板型配位几何分别与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合；在第七个O²⁻晶位中，O²⁻与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合，形成畸变的OLiCrFeCo四面体，该四面体分别与4个OLiCr₂Fe四面体共顶点，且与2个OLiCrFeCo四面体共边；在第八个O²⁻晶位中，O²⁻与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合，形成畸变的OLiCrFeCo四面体，该四面体分别与4个OLiCr₂Fe四面体共顶点，且与2个OLiCrFeCo四面体共边；在第九个O²⁻晶位中，O²⁻以畸变矩形跷跷板型配位几何分别与1个Li⁺、2个Cr⁵⁺以及1个Fe³⁺键合；在第十个O²⁻晶位中，O²⁻以畸变矩形跷跷板型配位几何分别与1个Li⁺、1个Fe³⁺以及2个Co⁺2.33+键合；在第十一个O²⁻晶位中，O²⁻与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合，形成畸变的OLiCrFeCo四面体，该四面体分别与4个OLiCrCo₂四面体共顶点，且与2个OLiFeCo₂四面体共边；在第十二个O²⁻晶位中，O²⁻与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合，形成畸变的OLiCrFeCo四面体，该四面体分别与4个OLiCrCo₂四面体共顶点，且与2个OLiFeCo₂四面体共边；在第十三个O²⁻晶位中，O²⁻以矩形跷跷板型配位几何分别与1个Li⁺、1个Cr⁵⁺以及2个Co⁺2.33+键合；在第十四个O²⁻晶位中，O²⁻以矩形跷跷板型配位几何分别与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合；在第十五个O²⁻晶位中，O²⁻与1个Li⁺、1个Fe³⁺以及2个Co⁺2.33+键合，形成畸变的OLiFeCo₂四面体，该四面体分别与4个OLiCrCo₂四面体共顶点，且与2个OLiCrFeCo四面体共边；在第十六个O²⁻晶位中，O²⁻以矩形跷跷板型配位几何分别与1个Li⁺、1个Cr⁵⁺、1个Fe³⁺以及1个Co⁺2.33+键合。