Materials Data on Li2CrFe3O8 by Materials Project

Li2CrFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is one shorter (1.96 Å) and three longer (2.03 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–1.93 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–1.93 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms.

Li2CrFe3O8 为尖晶石衍生结构，结晶于三斜晶系P1空间群，其结构为三维网状。该晶体存在8个不等价的Li1+位点。
在第一个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为52°~64°。Li–O键长存在1个较短键长（1.96 Å）与3个较长键长（2.03 Å）。
在第二个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为52°~64°。Li–O键长的分布范围为1.97~2.03 Å。
在第三个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为55°~62°。Li–O键长的分布范围为1.96~2.02 Å。
在第四个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为55°~64°。Li–O键长的分布范围为1.99~2.04 Å。
在第五个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为51°~64°。Li–O键长的分布范围为1.99~2.02 Å。
在第六个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为51°~63°。Li–O键长存在1个较短键长（2.00 Å）与3个较长键长（2.02 Å）。
在第七个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为55°~62°。Li–O键长的分布范围为1.98~2.03 Å。
在第八个Li1+位点中，Li1+与4个O2-原子成键，形成LiO4四面体，该四面体与3个CrO6八面体共角，同时与9个FeO6八面体共角。共角八面体的倾斜角范围为55°~62°。Li–O键长的分布范围为1.97~2.03 Å。
该晶体存在4个不等价的Cr5+位点。在第一个Cr5+位点中，Cr5+与6个O2-原子成键，形成CrO6八面体，该八面体与6个LiO4四面体共角，同时与6个FeO6八面体共边。Cr–O键长的分布范围为2.01~2.03 Å。
在第二个Cr5+位点中，Cr5+与6个O2-原子成键，形成CrO6八面体，该八面体与6个LiO4四面体共角，同时与6个FeO6八面体共边。Cr–O键长的分布范围为1.84~1.93 Å。
在第三个Cr5+位点中，Cr5+与6个O2-原子成键，形成CrO6八面体，该八面体与6个LiO4四面体共角，同时与6个FeO6八面体共边。Cr–O键长的分布范围为1.92~2.01 Å。
在第四个Cr5+位点中，Cr5+与6个O2-原子成键，形成CrO6八面体，该八面体与6个LiO4四面体共角，同时与6个FeO6八面体共边。Cr–O键长的分布范围为1.84~1.93 Å。
该晶体存在12个不等价的Fe3+位点。在第一个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.99~2.13 Å。
在第二个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.98~2.09 Å。
在第三个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.97~2.11 Å。
在第四个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为2.02~2.07 Å。
在第五个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.93~2.04 Å。
在第六个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为2.02~2.06 Å。
在第七个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.99~2.11 Å。
在第八个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.99~2.10 Å。
在第九个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为2.01~2.10 Å。
在第十个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为2.02~2.06 Å。
在第十一个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长的分布范围为1.95~2.06 Å。
在第十二个Fe3+位点中，Fe3+与6个O2-原子成键，形成FeO6八面体，该八面体与6个LiO4四面体共角，与2个CrO6八面体共边，同时与4个FeO6八面体共边。Fe–O键长存在2个较短键长（2.04 Å）与4个较长键长（2.05 Å）。
该晶体存在32个不等价的O2-位点。在第一个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成兼具畸变共角与共边特征的OLiCrFe2三角锥配位多面体。
在第二个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成兼具畸变共角与共边特征的OLiCrFe2三角锥配位多面体。
在第三个O2-位点中，O2-与1个Li1+以及3个Fe3+原子成键，形成畸变共角型OLiFe3三角锥配位多面体。
在第四个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第五个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第六个O2-位点中，O2-与1个Li1+以及3个Fe3+原子成键，形成畸变共角型OLiFe3三角锥配位多面体。
在第七个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第八个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成兼具畸变共角与共边特征的OLiCrFe2三角锥配位多面体。
在第九个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第十个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第十一个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+以及3个Fe3+原子成键。
在第十二个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成畸变共角型OLiCrFe2三角锥配位多面体。
在第十三个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成兼具畸变共角与共边特征的OLiCrFe2三角锥配位多面体。
在第十四个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+以及3个Fe3+原子成键。
在第十五个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第十六个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第十七个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第十八个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第十九个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+以及3个Fe3+原子成键。
在第二十个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第二十一个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第二十二个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+以及3个Fe3+原子成键。
在第二十三个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第二十四个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第二十五个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第二十六个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第二十七个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+以及3个Fe3+原子成键。
在第二十八个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成兼具畸变共角与共边特征的OLiCrFe2三角锥配位多面体。
在第二十九个O2-位点中，O2-与1个Li1+、1个Cr5+以及2个Fe3+原子成键，形成畸变共角型OLiCrFe2三角锥配位多面体。
在第三十个O2-位点中，O2-以矩形跷跷板状配位构型与1个Li1+以及3个Fe3+原子成键。
在第三十一个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。
在第三十二个O2-位点中，O2-以畸变矩形跷跷板状配位构型与1个Li1+、1个Cr5+以及2个Fe3+原子成键。