Materials Data on Li4Mn3Fe3(SbO8)2 by Materials Project

Li4Mn3Fe3(SbO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 SbO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.83–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.07 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 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 SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form corner-sharing OLiMnFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form distorted corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb4+ atom.

Li₄Mn₃Fe₃(SbO₈)₂ 为尖晶石衍生结构，结晶于单斜晶系Cm空间群。该结构为三维结构，包含4个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体，该四面体与3个等价的SbO₆八面体、4个FeO₆八面体以及5个MnO₆八面体通过共角相连。共角八面体的倾斜角范围为55°~61°，Li-O键长分布于1.98~2.01 Å之间。在第二个Li⁺位点中，Li⁺与4个O²⁻成键，形成畸变LiO₄三角锥；该三角锥与1个FeO₆八面体共角，与2个等价的MnO₆八面体、3个等价的SbO₆八面体共角，同时与1个MnO₆八面体共边，与2个等价的FeO₆八面体共边。共角八面体的倾斜角范围为62°~66°，Li-O键长分布于1.85~2.04 Å之间。在第三个Li⁺位点中，Li⁺与4个O²⁻成键，形成畸变LiO₄三角锥；该三角锥与1个MnO₆八面体共角，与2个等价的FeO₆八面体、3个等价的SbO₆八面体共角，同时与1个FeO₆八面体共边，与2个等价的MnO₆八面体共边。共角八面体的倾斜角范围为61°~65°，Li-O键长分布于1.83~2.03 Å之间。在第四个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体，该四面体与3个等价的SbO₆八面体、4个MnO₆八面体以及5个FeO₆八面体通过共角相连。共角八面体的倾斜角范围为56°~63°，其中存在3条较短的Li-O键（键长2.00 Å）与1条较长的Li-O键（键长2.07 Å）。该体系包含2个不等价的Mn³.⁶⁺位点。在第一个Mn³.⁶⁺位点中，Mn³.⁶⁺与6个O²⁻成键，形成MnO₆八面体；该八面体与2个等价的SbO₆八面体共角，与3个LiO₄四面体共角，与1个LiO₄三角锥共角，同时与1个SbO₆八面体共边，与4个等价的FeO₆八面体共边，与1个LiO₄三角锥共边。共角八面体的倾斜角为52°，Mn-O键长分布于1.92~2.16 Å之间。在第二个Mn³.⁶⁺位点中，Mn³.⁶⁺与6个O²⁻成键，形成MnO₆八面体；该八面体与2个等价的SbO₆八面体共角，与3个LiO₄四面体共角，与1个LiO₄三角锥共角，同时与1个SbO₆八面体共边，与2个等价的MnO₆八面体共边，与2个等价的FeO₆八面体共边，与1个LiO₄三角锥共边。共角八面体的倾斜角范围为51°~52°，Mn-O键长分布于1.92~2.16 Å之间。该体系包含2个不等价的Fe³+位点。在第一个Fe³+位点中，Fe³+与6个O²⁻成键，形成FeO₆八面体；该八面体与2个等价的SbO₆八面体共角，与3个LiO₄四面体共角，与1个LiO₄三角锥共角，同时与1个SbO₆八面体共边，与2个等价的MnO₆八面体共边，与2个等价的FeO₆八面体共边，与1个LiO₄三角锥共边。共角八面体的倾斜角为50°，Fe-O键长分布于1.99~2.10 Å之间。在第二个Fe³+位点中，Fe³+与6个O²⁻成键，形成FeO₆八面体；该八面体与2个等价的SbO₆八面体共角，与3个LiO₄四面体共角，与1个LiO₄三角锥共角，同时与1个SbO₆八面体共边，与4个等价的MnO₆八面体共边，与1个LiO₄三角锥共边。共角八面体的倾斜角为49°，Fe-O键长分布于2.01~2.09 Å之间。该体系包含2个不等价的Sb⁴+位点。在第一个Sb⁴+位点中，Sb⁴+与6个O²⁻成键，形成SbO₆八面体；该八面体与2个等价的FeO₆八面体共角，与4个等价的MnO₆八面体共角，与3个等价的LiO₄四面体共角，与3个等价的LiO₄三角锥共角，同时与1个MnO₆八面体共边，与2个等价的FeO₆八面体共边。共角八面体的倾斜角范围为49°~52°，Sb-O键长分布于2.01~2.05 Å之间。在第二个Sb⁴+位点中，Sb⁴+与6个O²⁻成键，形成SbO₆八面体；该八面体与2个等价的MnO₆八面体共角，与4个等价的FeO₆八面体共角，与3个等价的LiO₄四面体共角，与3个等价的LiO₄三角锥共角，同时与1个FeO₆八面体共边，与2个等价的MnO₆八面体共边。共角八面体的倾斜角范围为50°~52°，Sb-O键长分布于2.02~2.05 Å之间。该体系包含12个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、1个Mn³.⁶⁺、1个Fe³+以及1个Sb⁴+成键。在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与1个Li⁺、2个等价的Fe³+以及1个Sb⁴+成键。在第三个O²⁻位点中，O²⁻与1个Li⁺、1个Mn³.⁶⁺以及2个等价的Fe³+成键，形成畸变共角OLiMnFe₂三角锥。在第四个O²⁻位点中，O²⁻与1个Li⁺、1个Mn³.⁶⁺以及2个等价的Fe³+成键，形成共角OLiMnFe₂四面体。在第五个O²⁻位点中，O²⁻与1个Li⁺、2个等价的Mn³.⁶⁺以及1个Fe³+成键，形成共角OLiMn₂Fe四面体。在第六个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与1个Li⁺、1个Mn³.⁶⁺、1个Fe³+以及1个Sb⁴+成键。在第七个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、2个等价的Fe³+以及1个Sb⁴+成键。在第八个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、2个等价的Mn³.⁶⁺以及1个Sb⁴+成键。在第九个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与1个Li⁺、1个Mn³.⁶⁺、1个Fe³+以及1个Sb⁴+成键。在第十个O²⁻位点中，O²⁻与1个Li⁺、2个等价的Mn³.⁶⁺以及1个Fe³+成键，形成畸变共角OLiMn₂Fe四面体。在第十一个O²⁻位点中，O²⁻以矩形跷跷板构型与1个Li⁺、1个Mn³.⁶⁺、1个Fe³+以及1个Sb⁴+成键。在第十二个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与1个Li⁺、2个等价的Mn³.⁶⁺以及1个Sb⁴+成键。