Materials Data on Li2Fe3WO8 by Materials Project

Li2WFe3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 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 WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are one shorter (2.04 Å) and three longer (2.05 Å) Li–O bond lengths. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. There are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.25 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.26 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 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 W6+, and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFe2W trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share corners with two OLiFe3 tetrahedra and an edgeedge with one OLiFe2W trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share corners with two OLiFe3 tetrahedra and a cornercorner with one OLiFe2W trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share corners with two OLiFe3 tetrahedra and a cornercorner with one OLiFe2W trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms.

Li₂WFe₃O₈为尖晶石衍生结构，结晶于单斜晶系C2空间群，其结构为三维网状骨架。该晶体存在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WO₆八面体、9个FeO₆八面体共享顶点。共享顶点的八面体倾斜角范围为53°~66°，Li-O键长分布区间为2.02~2.07 Å。在第二个Li⁺位点中，Li⁺与4个O²⁻成键形成LiO₄四面体，该四面体同样与3个WO₆八面体、9个FeO₆八面体共享顶点，共享顶点的八面体倾斜角范围为53°~65°，Li-O键长分布区间为2.01~2.09 Å。在第三个Li⁺位点中，Li⁺与4个O²⁻成键形成LiO₄四面体，该四面体与3个WO₆八面体、9个FeO₆八面体共享顶点，共享顶点的八面体倾斜角范围为54°~63°，Li-O键长分布区间为1.95~2.09 Å。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WO₆八面体、9个FeO₆八面体共享顶点，共享顶点的八面体倾斜角范围为51°~65°，Li-O键长包含1个较短的2.04 Å与3个较长的2.05 Å。
该晶体存在3个不等价的W⁶⁺位点。在第一个W⁶⁺位点中，W⁶⁺与6个O²⁻成键形成WO₆八面体，该八面体与6个LiO₄四面体共享顶点，与6个FeO₆八面体共享棱边，W-O键长分布区间为1.95~1.97 Å。在第二个W⁶⁺位点中，W⁶⁺与6个O²⁻成键形成WO₆八面体，该八面体与6个LiO₄四面体共享顶点，与6个FeO₆八面体共享棱边，W-O键长分布区间为1.92~2.01 Å。在第三个W⁶⁺位点中，W⁶⁺与6个O²⁻成键形成WO₆八面体，该八面体与6个LiO₄四面体共享顶点，与6个FeO₆八面体共享棱边，W-O键长分布区间为1.93~1.99 Å。
该晶体存在7个不等价的Fe^(2.67+)位点。在第一个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为1.98~2.18 Å。在第二个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为2.07~2.25 Å。在第三个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为1.89~2.26 Å。在第四个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个等价的WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为1.95~2.16 Å。在第五个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为1.96~2.18 Å。在第六个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为2.05~2.25 Å。在第七个Fe^(2.67+)位点中，Fe^(2.67+)与6个O²⁻成键形成FeO₆八面体，该八面体与6个LiO₄四面体共享顶点，与2个等价的WO₆八面体、4个FeO₆八面体共享棱边，Fe-O键长分布区间为1.98~2.13 Å。
该晶体存在16个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第三个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Li⁺及3个Fe^(2.67+)成键。在第四个O²⁻位点中，O²⁻与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键，形成兼具畸变棱边共享与顶点共享的OLiFe₂W三角锥结构。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Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第六个O²⁻位点中，O²⁻与1个Li⁺及3个Fe^(2.67+)成键，形成畸变OLiFe₃四面体，该四面体与2个OLiFe₃四面体共享顶点，与1个OLiFe₂W三角锥共享一条棱边。在第七个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第八个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。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Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第十个O²⁻位点中，O²⁻与1个Li⁺及3个Fe^(2.67+)成键，形成畸变OLiFe₃四面体，该四面体与2个OLiFe₃四面体共享顶点，与1个OLiFe₂W三角锥共享顶点。在第十一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第十二个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第十三个O²⁻位点中，O²⁻与1个Li⁺及3个Fe^(2.67+)成键，形成畸变OLiFe₃四面体，该四面体与2个OLiFe₃四面体共享顶点，与1个OLiFe₂W三角锥共享顶点。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Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。在第十五个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与1个Li⁺、1个W⁶⁺及2个Fe^(2.67+)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Li⁺、1个W⁶⁺及2个Fe^(2.67+)成键。