Materials Data on Li4Cr2Fe3Sb3O16 by Materials Project

Li4Cr2Fe3Sb3O16 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 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Li–O bond distances ranging from 1.98–2.13 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 1.77–2.15 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 SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.23 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.95–2.39 Å. There are three 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 three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 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 2.01–2.15 Å. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiFeSb2 tetrahedra and edges with two OLiCrFeSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.33+ atoms to form distorted OLiFeSb2 tetrahedra that share corners with four OLiCrFeSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+4.33+ atom to form distorted corner-sharing OLiFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom.Li₄Cr₂Fe₃Sb₃O₁₆为尖晶石（Spinel）衍生型结构，结晶于三斜晶系（triclinic）的空间群（space group）P1，其结构为三维网状。体系存在四种不等价Li⁺位点： 1. 首个Li⁺位点中，Li⁺与四个O²⁻配位形成LiO₄三角锥（trigonal pyramid），该三角锥分别与三个等价CrO₆八面体（octahedron）、四个SbO₆八面体及五个FeO₆八面体共角相连，共角八面体的倾斜角范围为46°~67°，Li–O键长分布于1.98~2.13 Å之间。 2. 第二个Li⁺位点中，Li⁺采用畸变矩形跷跷板构型与四个O²⁻配位，Li–O键长分布为1.77~2.15 Å。 3. 第三个Li⁺位点中，Li⁺与四个O²⁻配位形成畸变LiO₄四面体（tetrahedron），该四面体分别与一个FeO₆八面体共角、两个SbO₆八面体共角、三个等价CrO₆八面体共角，与一个SbO₆八面体共边，同时与两个FeO₆八面体共边；共角八面体的倾斜角范围为56°~70°，Li–O键长分布于1.82~2.06 Å之间。 4. 第四个Li⁺位点中，Li⁺与四个O²⁻配位形成LiO₄四面体，该四面体分别与三个等价CrO₆八面体、四个FeO₆八面体及五个SbO₆八面体共角相连，共角八面体的倾斜角范围为56°~63°，Li–O键长分布于1.93~2.17 Å之间。 体系存在两种不等价Cr³+位点： 1. 首个Cr³+位点中，Cr³+与六个O²⁻配位形成CrO₆八面体，该八面体分别与两个等价SbO₆八面体、四个FeO₆八面体、六个LiO₄四面体共角相连，与一个FeO₆八面体共边，同时与两个SbO₆八面体共边；共角八面体的倾斜角范围为50°~53°，Cr–O键长分布于1.97~2.23 Å之间。 2. 第二个Cr³+位点中，Cr³+与六个O²⁻配位形成CrO₆八面体，该八面体分别与两个等价FeO₆八面体、四个SbO₆八面体、三个等价LiO₄三角锥共角相连，与一个SbO₆八面体共边，同时与两个FeO₆八面体共边；共角八面体的倾斜角范围为51°~53°，Cr–O键长分布于1.95~2.39 Å之间。 体系存在三种不等价Fe³+位点： 1. 首个Fe³+位点中，Fe³+与六个O²⁻配位形成FeO₆八面体，该八面体分别与两个等价CrO₆八面体、三个LiO₄四面体共角，与一个LiO₄三角锥共角，与一个CrO₆八面体共边，同时与四个SbO₆八面体共边；共角八面体的倾斜角为52°，Fe–O键长分布于2.12~2.17 Å之间。 2. 第二个Fe³+位点中，Fe³+与六个O²⁻配位形成FeO₆八面体，该八面体分别与两个等价CrO₆八面体共角，与一个LiO₄四面体共角、两个等价LiO₄三角锥共角，与一个CrO₆八面体共边，与两个等价FeO₆八面体、两个等价SbO₆八面体共边，同时与一个LiO₄四面体共角；共角八面体的倾斜角为53°，Fe–O键长分布于2.09~2.24 Å之间。 3. 第三个Fe³+位点中，Fe³+与六个O²⁻配位形成FeO₆八面体，该八面体分别与两个等价CrO₆八面体共角，与一个LiO₄四面体共角、两个等价LiO₄三角锥共角，与一个CrO₆八面体共边，与两个等价FeO₆八面体、两个等价SbO₆八面体共边，同时与一个LiO₄四面体共角；共角八面体的倾斜角范围为50°~51°，Fe–O键长分布于2.01~2.15 Å之间。 体系存在三种不等价Sb⁴·₃₃+位点： 1. 首个Sb⁴·₃₃+位点中，Sb⁴·₃₃+与六个O²⁻配位形成SbO₆八面体，该八面体分别与两个等价CrO₆八面体、三个LiO₄四面体共角，与一个LiO₄三角锥共角，与一个CrO₆八面体共边，与两个等价FeO₆八面体、两个等价SbO₆八面体共边；共角八面体的倾斜角范围为51°~52°，Sb–O键长分布于1.98~2.07 Å之间。 2. 第二个Sb⁴·₃₃+位点中，Sb⁴·₃₃+与六个O²⁻配位形成SbO₆八面体，该八面体分别与两个等价CrO₆八面体、三个LiO₄四面体共角，与一个LiO₄三角锥共角，与一个CrO₆八面体共边，与两个等价FeO₆八面体、两个等价SbO₆八面体共边；共角八面体的倾斜角范围为51°~53°，Sb–O键长分布于1.98~2.08 Å之间。 3. 第三个Sb⁴·₃₃+位点中，Sb⁴·₃₃+与六个O²⁻配位形成SbO₆八面体，该八面体分别与两个等价CrO₆八面体共角，与一个LiO₄四面体共角、两个等价LiO₄三角锥共角，与一个CrO₆八面体共边，与四个FeO₆八面体共边，同时与一个LiO₄四面体共角；共角八面体的倾斜角范围为51°~52°，Sb–O键长分布于1.99~2.08 Å之间。 体系存在十六种不等价O²⁻位点： 1. 首个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位。 2. 第二个O²⁻位点中，O²⁻与一个Li⁺、一个Cr³+及两个Sb⁴·₃₃+原子配位，形成畸变OLiCrSb₂三角锥，该三角锥分别与四个OLiFeSb₂四面体共角，同时与两个OLiCrFeSb四面体共边。 3. 第三个O²⁻位点中，O²⁻采用矩形跷跷板配位几何构型，分别与一个Li⁺、一个Fe³+及两个Sb⁴·₃₃+原子配位。 4. 第四个O²⁻位点中，O²⁻与一个Li⁺、一个Fe³+及两个Sb⁴·₃₃+原子配位，形成畸变OLiFeSb₂四面体，该四面体分别与四个OLiCrFeSb四面体共角，同时与两个等价OLiCrSb₂三角锥共角。 5. 第五个O²⁻位点中，O²⁻与一个Li⁺、两个Fe³+及一个Sb⁴·₃₃+原子配位，形成畸变共角型OLiFe₂Sb四面体。 6. 第六个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位。 7. 第七个O²⁻位点中，O²⁻与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位，形成畸变OLiCrFeSb四面体，该四面体分别与三个OLiFeSb₂四面体共角，与一个OLiCrSb₂三角锥共角，同时与一个OLiCrFeSb四面体、一个OLiCrSb₂三角锥共边。 8. 第八个O²⁻位点中，O²⁻与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位，形成畸变OLiCrFeSb四面体，该四面体分别与三个OLiFeSb₂四面体共角，与一个OLiCrSb₂三角锥共角，同时与一个OLiCrFeSb四面体、一个OLiCrSb₂三角锥共边。 9. 第九个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+及两个Sb⁴·₃₃+原子配位。 10. 第十个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+及两个Fe³+原子配位。 11. 第十一个O²⁻位点中，O²⁻采用矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位。 12. 第十二个O²⁻位点中，O²⁻采用矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位。 13. 第十三个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、两个Fe³+及一个Sb⁴·₃₃+原子配位。 14. 第十四个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位。 15. 第十五个O²⁻位点中，O²⁻与一个Li⁺、一个Cr³+及两个Fe³+原子配位，形成畸变共角型OLiCrFe₂四面体。 16. 第十六个O²⁻位点中，O²⁻采用畸变矩形跷跷板配位几何构型，分别与一个Li⁺、一个Cr³+、一个Fe³+及一个Sb⁴·₃₃+原子配位。