Materials Data on Li4V2Fe3Sb3O16 by Materials Project

Li4V2Fe3Sb3O16 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 VO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Li–O bond distances ranging from 2.00–2.13 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 1.78–2.14 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 VO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Li–O bond distances ranging from 1.83–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 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 51–54°. There are a spread of V–O bond distances ranging from 1.94–2.28 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.93–2.39 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 VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.12–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 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 54°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 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 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 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 V5+, one Fe3+, and one Sb3+ atom. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two Sb3+ atoms to form distorted OLiVSb2 trigonal pyramids that share corners with four OLiFeSb2 tetrahedra and edges with two OLiVFeSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb3+ atoms to form distorted OLiFeSb2 tetrahedra that share corners with four OLiVFeSb tetrahedra and corners with two equivalent OLiVSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb3+ 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 V5+, one Fe3+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Fe3+, and one Sb3+ atom to form distorted OLiVFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiVSb2 trigonal pyramid, an edgeedge with one OLiVFeSb tetrahedra, and an edgeedge with one OLiVSb2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Fe3+, and one Sb3+ atom to form distorted OLiVFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiVSb2 trigonal pyramid, an edgeedge with one OLiVFeSb tetrahedra, and an edgeedge with one OLiVSb2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Sb3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Fe3+ atoms to form distorted corner-sharing OLiVFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Sb3+ atom.

Li₄V₂Fe₃Sb₃O₁₆为尖晶石衍生（Spinel-derived）结构，结晶于三斜晶系（triclinic）P1空间群（space group），其结构为三维框架。该体系存在4种不等价Li⁺位点：
第一种Li⁺位点：Li⁺与4个O²⁻配位形成LiO₄四面体（tetrahedra），该四面体与3个等价的VO₆八面体（octahedra）、4个SbO₆八面体以及5个FeO₆八面体通过共角相连。共角八面体的倾斜角范围为47°~68°，Li-O键长分布于2.00~2.13 Å（埃）之间。
第二种Li⁺位点：Li⁺以畸变矩形跷跷板构型（see-saw geometry）与4个O²⁻结合，Li-O键长分布于1.78~2.14 Å之间。
第三种Li⁺位点：Li⁺与4个O²⁻配位形成畸变LiO₄四面体，该四面体与1个FeO₆八面体双共角（corner-corner）、2个SbO₆八面体共角、3个等价VO₆八面体共角，与1个SbO₆八面体双共边（edge-edge），与2个FeO₆八面体共边。共角八面体的倾斜角范围为55°~69°，Li-O键长分布于1.83~2.05 Å之间。
第四种Li⁺位点：Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体与3个等价VO₆八面体共角、4个FeO₆八面体共角、5个SbO₆八面体共角。共角八面体的倾斜角范围为57°~64°，Li-O键长分布于1.97~2.18 Å之间。

该体系存在2种不等价V⁵⁺位点：
第一种V⁵⁺位点：V⁵⁺与6个O²⁻配位形成畸变VO₆八面体，该八面体与2个等价SbO₆八面体共角、4个FeO₆八面体共角、6个LiO₄四面体共角，与1个FeO₆八面体共边，与2个SbO₆八面体共边。共角八面体的倾斜角范围为51°~54°，V-O键长分布于1.94~2.28 Å之间。
第二种V⁵⁺位点：V⁵⁺与6个O²⁻配位形成VO₆八面体，该八面体与2个等价FeO₆八面体共角、4个SbO₆八面体共角、3个等价LiO₄四面体共角，与1个SbO₆八面体共边，与2个FeO₆八面体共边。共角八面体的倾斜角范围为50°~53°，V-O键长分布于1.93~2.39 Å之间。

该体系存在3种不等价Fe³⁺位点：
第一种Fe³⁺位点：Fe³⁺与6个O²⁻配位形成FeO₆八面体，该八面体与2个等价VO₆八面体共角、4个LiO₄四面体共角，与1个VO₆八面体共边，与4个SbO₆八面体共边。共角八面体的倾斜角范围为52°~53°，Fe-O键长分布于2.12~2.19 Å之间。
第二种Fe³⁺位点：Fe³⁺与6个O²⁻配位形成FeO₆八面体，该八面体与2个等价VO₆八面体共角、3个LiO₄四面体共角，与1个VO₆八面体共边，与2个等价FeO₆八面体共边、2个等价SbO₆八面体共边，还与1个LiO₄四面体共边。共角八面体的倾斜角为54°，Fe-O键长分布于2.10~2.26 Å之间。
第三种Fe³⁺位点：Fe³⁺与6个O²⁻配位形成FeO₆八面体，该八面体与2个等价VO₆八面体共角、3个LiO₄四面体共角，与1个VO₆八面体共边，与2个等价FeO₆八面体共边、2个等价SbO₆八面体共边，还与1个LiO₄四面体共边。共角八面体的倾斜角范围为51°~52°，Fe-O键长分布于2.01~2.14 Å之间。

该体系存在3种不等价Sb³⁺位点：
第一种Sb³⁺位点：Sb³⁺与6个O²⁻配位形成SbO₆八面体，该八面体与2个等价VO₆八面体共角、4个LiO₄四面体共角，与1个VO₆八面体共边，与2个等价FeO₆八面体共边、2个等价SbO₆八面体共边。共角八面体的倾斜角为52°，Sb-O键长分布于1.98~2.07 Å之间。
第二种Sb³⁺位点：Sb³⁺与6个O²⁻配位形成SbO₆八面体，该八面体与2个等价VO₆八面体共角、4个LiO₄四面体共角，与1个VO₆八面体共边，与2个等价FeO₆八面体共边、2个等价SbO₆八面体共边。共角八面体的倾斜角范围为50°~53°，Sb-O键长分布于1.98~2.08 Å之间。
第三种Sb³⁺位点：Sb³⁺与6个O²⁻配位形成SbO₆八面体，该八面体与2个等价VO₆八面体共角、3个LiO₄四面体共角，与1个VO₆八面体共边，与4个FeO₆八面体共边，还与1个LiO₄四面体共边。共角八面体的倾斜角范围为52°~53°，Sb-O键长分布于1.99~2.07 Å之间。

该体系存在16种不等价O²⁻位点，具体配位环境如下：
第一种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位。
第二种O²⁻位点：O²⁻与1个Li⁺、1个V⁵⁺和2个Sb³⁺配位，形成畸变OLiVSb₂三角锥（trigonal pyramid）结构，该结构与4个OLiFeSb₂四面体共角，与2个OLiVFeSb四面体共边。
第三种O²⁻位点：O²⁻以矩形跷跷板构型分别与1个Li⁺、1个Fe³⁺和2个Sb³⁺配位。
第四种O²⁻位点：O²⁻与1个Li⁺、1个Fe³⁺和2个Sb³⁺配位，形成畸变OLiFeSb₂四面体结构，该结构与4个OLiVFeSb四面体共角，与2个等价OLiVSb₂三角锥共角。
第五种O²⁻位点：O²⁻与1个Li⁺、2个Fe³⁺和1个Sb³⁺配位，形成畸变共角OLiFe₂Sb四面体结构。
第六种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位。
第七种O²⁻位点：O²⁻与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位，形成畸变OLiVFeSb四面体结构，该结构与3个OLiFeSb₂四面体共角，与1个OLiVSb₂三角锥共角，与1个OLiVFeSb四面体共边，与1个OLiVSb₂三角锥共边。
第八种O²⁻位点：O²⁻与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位，形成畸变OLiVFeSb四面体结构，该结构与3个OLiFeSb₂四面体共角，与1个OLiVSb₂三角锥共角，与1个OLiVFeSb四面体共边，与1个OLiVSb₂三角锥共边。
第九种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺和2个Sb³⁺配位。
第十种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺和2个Fe³⁺配位。
第十一种O²⁻位点：O²⁻以矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位。
第十二种O²⁻位点：O²⁻以矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位。
第十三种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、2个Fe³⁺和1个Sb³⁺配位。
第十四种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位。
第十五种O²⁻位点：O²⁻与1个Li⁺、1个V⁵⁺和2个Fe³⁺配位，形成畸变共角OLiVFe₂四面体结构。
第十六种O²⁻位点：O²⁻以畸变矩形跷跷板构型分别与1个Li⁺、1个V⁵⁺、1个Fe³⁺和1个Sb³⁺配位。