Materials Data on Li4Fe2Ni3Sb3O16 by Materials Project

Li4Fe2Ni3Sb3O16 is Hausmannite-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 SbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.97–2.12 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 SbO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Li–O bond distances ranging from 1.79–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 1.82–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 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 1.99–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.35 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.46 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with four SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.23 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.04 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 Fe3+, one Ni+2.33+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni+2.33+, and two Sb5+ atoms to form distorted corner-sharing OLiNiSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ni+2.33+, and one Sb5+ atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom to form distorted OLiFeNiSb tetrahedra that share corners with three OLiNiSb2 tetrahedra and an edgeedge with one OLiFeNiSb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom to form distorted OLiFeNiSb tetrahedra that share corners with three OLiNiSb2 tetrahedra and an edgeedge with one OLiFeNiSb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.33+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+2.33+ atoms to form distorted corner-sharing OLiFeNi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+2.33+, and one Sb5+ atom.

Li₄Fe₂Ni₃Sb₃O₁₆ 属于黑锰矿（Hausmannite）衍生结构，结晶于三斜晶系P1空间群，其晶体结构为三维网状架构。存在4个不等价的Li⁺位点。
在第一个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体分别与3个等价的FeO₆八面体、4个SbO₆八面体以及5个NiO₆八面体共享顶点。共顶八面体的倾斜角范围为48°~67°，Li-O键长分布在1.97~2.12 Å之间。在第二个Li⁺位点中，Li⁺与4个O²⁻配位形成畸变LiO₄三角锥，该结构分别与1个SbO₆八面体共享一个顶点、与2个NiO₆八面体共享顶点、与3个等价的FeO₆八面体共享顶点，同时与1个NiO₆八面体共用一条边，与2个SbO₆八面体共用边。共顶八面体的倾斜角范围为54°~72°，Li-O键长分布在1.79~2.14 Å之间。在第三个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体分别与1个NiO₆八面体共享一个顶点、与2个SbO₆八面体共享顶点，同时与1个SbO₆八面体共用一条边，与2个NiO₆八面体共用边。共顶八面体的倾斜角范围为58°~67°，Li-O键长分布在1.82~1.99 Å之间。在第四个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体分别与4个NiO₆八面体以及5个SbO₆八面体共享顶点。共顶八面体的倾斜角范围为56°~63°，Li-O键长分布在1.99~2.09 Å之间。
存在2个不等价的Fe³⁺位点。在第一个Fe³⁺位点中，Fe³⁺采取六配位构型，与6个O²⁻配位，Fe-O键长分布在1.91~2.35 Å之间。在第二个Fe³⁺位点中，Fe³⁺与6个O²⁻配位形成FeO₆八面体，该八面体分别与2个等价的NiO₆八面体、4个SbO₆八面体、3个等价的LiO₄四面体、3个等价的LiO₄三角锥共享顶点，同时与1个SbO₆八面体共用一条边，与2个NiO₆八面体共用边。共顶八面体的倾斜角范围为49°~53°，Fe-O键长分布在1.97~2.46 Å之间。
存在3个不等价的平均价态为+2.33的Ni位点（Ni².³³⁺）。在第一个Ni².³³⁺位点中，Ni².³³⁺与6个O²⁻配位形成NiO₆八面体，该八面体分别与2个等价的FeO₆八面体、4个LiO₄四面体共享顶点，与4个SbO₆八面体共用边，同时与1个LiO₄三角锥共用一条边。共顶八面体的倾斜角范围为49°~50°，Ni-O键长分布在2.05~2.16 Å之间。在第二个Ni².³³⁺位点中，Ni².³³⁺与6个O²⁻配位形成NiO₆八面体，该八面体分别与3个LiO₄四面体共享顶点、与1个LiO₄三角锥共享一个顶点、与1个FeO₆八面体共用一条边，同时与2个等价的NiO₆八面体、2个等价的SbO₆八面体共用边，且与1个LiO₄四面体共用一条边。Ni-O键长分布在1.93~2.23 Å之间。在第三个Ni².³³⁺位点中，Ni².³³⁺与6个O²⁻配位形成NiO₆八面体，该八面体分别与3个LiO₄四面体共享顶点、与1个LiO₄三角锥共享一个顶点、与1个FeO₆八面体共用一条边，同时与2个等价的NiO₆八面体、2个等价的SbO₆八面体共用边，且与1个LiO₄四面体共用一条边。Ni-O键长分布在2.05~2.15 Å之间。
存在3个不等价的Sb⁵⁺位点。在第一个Sb⁵⁺位点中，Sb⁵⁺与6个O²⁻配位形成SbO₆八面体，该八面体分别与2个等价的FeO₆八面体、4个LiO₄四面体共享顶点，与2个等价的NiO₆八面体、2个等价的SbO₆八面体共用边，同时与1个LiO₄三角锥共用一条边。共顶八面体的倾斜角为53°，Sb-O键长分布在1.98~2.05 Å之间。在第二个Sb⁵⁺位点中，Sb⁵⁺与6个O²⁻配位形成SbO₆八面体，该八面体分别与2个等价的FeO₆八面体、4个LiO₄四面体共享顶点，与2个等价的NiO₆八面体、2个等价的SbO₆八面体共用边，同时与1个LiO₄三角锥共用一条边。共顶八面体的倾斜角为53°，Sb-O键长分布在1.97~2.06 Å之间。在第三个Sb⁵⁺位点中，Sb⁵⁺与6个O²⁻配位形成SbO₆八面体，该八面体分别与3个LiO₄四面体共享顶点、与1个LiO₄三角锥共享一个顶点、与1个FeO₆八面体共用一条边，同时与4个NiO₆八面体共用边，且与1个LiO₄四面体共用一条边。Sb-O键长分布在2.00~2.04 Å之间。
存在16个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位。在第二个O²⁻位点中，O²⁻采取四配位构型，分别与1个Li⁺、1个Fe³⁺以及2个Sb⁵⁺配位。在第三个O²⁻位点中，O²⁻采取矩形跷板式配位构型，分别与1个Li⁺、1个Ni².³³⁺以及2个Sb⁵⁺配位。在第四个O²⁻位点中，O²⁻分别与1个Li⁺、1个Ni².³³⁺以及2个Sb⁵⁺配位，形成畸变的共顶OLiNiSb₂四面体。在第五个O²⁻位点中，O²⁻分别与1个Li⁺、2个Ni².³³⁺以及1个Sb⁵⁺配位，形成畸变的共顶OLiNi₂Sb四面体。在第六个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位。在第七个O²⁻位点中，O²⁻分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位，形成畸变的OLiFeNiSb四面体，该四面体分别与3个OLiNiSb₂四面体共享顶点，同时与1个OLiFeNiSb四面体共用一条边。在第八个O²⁻位点中，O²⁻分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位，形成畸变的OLiFeNiSb四面体，该四面体分别与3个OLiNiSb₂四面体共享顶点，同时与1个OLiFeNiSb四面体共用一条边。在第九个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺以及2个Sb⁵⁺配位。在第十个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺以及2个Ni².³³⁺配位。在第十一个O²⁻位点中，O²⁻采取矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位。在第十二个O²⁻位点中，O²⁻采取矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位。在第十三个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、2个Ni².³³⁺以及1个Sb⁵⁺配位。在第十四个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位。在第十五个O²⁻位点中，O²⁻分别与1个Li⁺、1个Fe³⁺以及2个Ni².³³⁺配位，形成畸变的共顶OLiFeNi₂三角锥。在第十六个O²⁻位点中，O²⁻采取畸变矩形跷板式配位构型，分别与1个Li⁺、1个Fe³⁺、1个Ni².³³⁺以及1个Sb⁵⁺配位。