Materials Data on Li8(FeO2)5 by Materials Project

Li8(FeO2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe+2.40+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with four OLi3Fe2 trigonal bipyramids and edges with four OLi4Fe2 octahedra. In the fourth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with two equivalent OLi4Fe2 octahedra, and edges with four OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–41°. In the fifth O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with two OLi4Fe2 octahedra, corners with three OLi3Fe2 trigonal bipyramids, and edges with three OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with three equivalent OLi4Fe2 octahedra, and edges with three OLi3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with four OLi3Fe2 trigonal bipyramids and edges with four OLi4Fe2 octahedra. In the eighth O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with two OLi4Fe2 octahedra, corners with three OLi3Fe2 trigonal bipyramids, and edges with three OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with two equivalent OLi4Fe2 octahedra, and edges with four OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–47°. In the tenth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with three equivalent OLi4Fe2 octahedra, and edges with three OLi3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°.Li₈(FeO₂)₅ 属于单斜晶系（monoclinic）Cm空间群，其晶体结构为三维网状结构。体系共包含8个不等价Li⁺位点： 1. 首个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具畸变边共享与顶点共享特征的LiO₄三角锥（trigonal pyramids），Li-O键长分布范围为1.93~2.23 Å。 2. 第二个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具畸变边共享与顶点共享特征的LiO₄四面体（tetrahedra），Li-O键长分布范围为1.97~2.07 Å。 3. 第三个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具畸变边共享与顶点共享特征的LiO₄四面体，Li-O键长分布范围为1.91~2.03 Å。 4. 第四个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具畸变边共享与顶点共享特征的LiO₄三角锥，Li-O键长分布范围为1.95~2.19 Å。 5. 第五个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具畸变边共享与顶点共享特征的LiO₄三角锥，Li-O键长分布范围为1.96~2.15 Å。 6. 第六个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具边共享与顶点共享特征的LiO₄三角锥，Li-O键长分布范围为1.92~2.06 Å。 7. 第七个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具畸变边共享与顶点共享特征的LiO₄四面体，Li-O键长分布范围为1.93~2.06 Å。 8. 第八个Li⁺位点中，Li⁺与4个O²⁻成键，形成兼具边共享与顶点共享特征的LiO₄三角锥，Li-O键长分布范围为1.99~2.05 Å。 体系同时包含5个不等价Fe².⁴⁺（平均氧化态为+2.4）位点： 1. 首个Fe².⁴⁺位点中，Fe².⁴⁺以矩形跷跷板型配位几何与4个O²⁻成键，Fe-O键长分布范围为1.84~1.96 Å。 2. 第二个Fe².⁴⁺位点中，Fe².⁴⁺以矩形跷跷板型配位几何与4个O²⁻成键，Fe-O键长分布范围为1.97~2.09 Å。 3. 第三个Fe².⁴⁺位点中，Fe².⁴⁺以矩形跷跷板型配位几何与4个O²⁻成键，Fe-O键长分布范围为1.98~2.07 Å。 4. 第四个Fe².⁴⁺位点中，Fe².⁴⁺以正方形共面配位几何与4个O²⁻成键，Fe-O键长分布范围为1.96~2.05 Å。 5. 第五个Fe².⁴⁺位点中，Fe².⁴⁺以矩形跷跷板型配位几何与4个O²⁻成键，Fe-O键长分布范围为1.86~1.93 Å。 此外，体系存在10个不等价O²⁻位点： 1. 首个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与2个Li⁺及2个Fe².⁴⁺成键。 2. 第二个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与2个Li⁺及2个Fe².⁴⁺成键。 3. 第三个O²⁻位点中，O²⁻与3个Li⁺及2个Fe².⁴⁺成键，形成畸变OLi₃Fe₂三角双锥（trigonal bipyramids）结构，该结构可与4个OLi₃Fe₂三角双锥共顶点，并与4个OLi₄Fe₂八面体（octahedra）共边。 4. 第四个O²⁻位点中，O²⁻与4个Li⁺及2个Fe².⁴⁺成键，形成畸变OLi₄Fe₂八面体结构，该结构可与3个OLi₄Fe₂八面体共顶点，与1个OLi₃Fe₂三角双锥形成双顶点共享，与2个等价OLi₄Fe₂八面体及4个OLi₃Fe₂三角双锥共边。共顶点八面体的倾斜角范围为5~41°。 5. 第五个O²⁻位点中，O²⁻与3个Li⁺及2个Fe².⁴⁺成键，形成OLi₃Fe₂三角双锥结构，该结构可与2个OLi₄Fe₂八面体、3个OLi₃Fe₂三角双锥共顶点，并与3个OLi₄Fe₂八面体共边。共顶点八面体的倾斜角范围为0~2°。 6. 第六个O²⁻位点中，O²⁻与4个Li⁺及2个Fe².⁴⁺成键，形成畸变OLi₄Fe₂八面体结构，该结构可与2个等价OLi₄Fe₂八面体共顶点，与1个OLi₃Fe₂三角双锥形成双顶点共享，与3个等价OLi₄Fe₂八面体及3个OLi₃Fe₂三角双锥共边。共顶点八面体的倾斜角为45°。 7. 第七个O²⁻位点中，O²⁻与3个Li⁺及2个Fe².⁴⁺成键，形成OLi₃Fe₂三角双锥结构，该结构可与4个OLi₃Fe₂三角双锥共顶点，并与4个OLi₄Fe₂八面体共边。 8. 第八个O²⁻位点中，O²⁻与3个Li⁺及2个Fe².⁴⁺成键，形成OLi₃Fe₂三角双锥结构，该结构可与2个OLi₄Fe₂八面体、3个OLi₃Fe₂三角双锥共顶点，并与3个OLi₄Fe₂八面体共边。共顶点八面体的倾斜角范围为1~7°。 9. 第九个O²⁻位点中，O²⁻与4个Li⁺及2个Fe².⁴⁺成键，形成畸变OLi₄Fe₂八面体结构，该结构可与3个OLi₄Fe₂八面体共顶点，与1个OLi₃Fe₂三角双锥形成双顶点共享，与2个等价OLi₄Fe₂八面体及4个OLi₃Fe₂三角双锥共边。共顶点八面体的倾斜角范围为5~47°。 10. 第十个O²⁻位点中，O²⁻与4个Li⁺及2个Fe².⁴⁺成键，形成畸变OLi₄Fe₂八面体结构，该结构可与2个等价OLi₄Fe₂八面体共顶点，与1个OLi₃Fe₂三角双锥形成双顶点共享，与3个等价OLi₄Fe₂八面体及3个OLi₃Fe₂三角双锥共边。共顶点八面体的倾斜角为46°。