Materials Data on Li9Fe4(BO3)8 by Materials Project

Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the seventh Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the fourth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the ninth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fourteenth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the twenty-second O site, O is bonded to four Li and one B atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom.Li₉Fe₄(BO₃)₈ 结晶于三斜晶系（triclinic）P1空间群（space group），其结构为三维骨架结构。该体系存在9个不等价的锂（Li）位点。 在第一个锂位点中，Li与5个氧（O）原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与2个等价的LiO₅三角双锥共享顶点，与1个LiO₅三角双锥共享一条边，并与2个FeO₅三角双锥共享多条边。Li-O键长分布范围为2.00~2.32 Å。 在第二个锂位点中，Li与5个O原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与1个FeO₅三角双锥共享1个顶点、与2个等价的LiO₅三角双锥共享顶点，与1个LiO₄四面体共享一条边、与1个FeO₅三角双锥共享一条边，并与2个LiO₅三角双锥共享多条边。Li-O键长分布范围为1.99~2.50 Å。 在第三个锂位点中，Li与5个O原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与2个等价的LiO₅三角双锥共享顶点，与1个LiO₅三角双锥共享一条边，并与2个FeO₅三角双锥共享多条边。Li-O键长分布范围为1.99~2.34 Å。 在第四个锂位点中，Li与5个O原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与1个FeO₅三角双锥共享1个顶点、与2个等价的LiO₅三角双锥共享顶点，与1个FeO₅三角双锥共享一条边，并与2个LiO₅三角双锥共享多条边。Li-O键长分布范围为1.96~2.35 Å。 在第五个锂位点中，Li与5个O原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与1个FeO₅三角双锥共享1个顶点、与2个等价的LiO₅三角双锥共享顶点，与1个FeO₅三角双锥共享一条边，并与2个LiO₅三角双锥共享多条边。Li-O键长分布范围为1.98~2.38 Å。 在第六个锂位点中，Li与5个O原子配位，形成LiO₅三角双锥多面体，该多面体与2个等价的LiO₅三角双锥共享顶点，与1个LiO₄四面体共享一条边、与1个LiO₅三角双锥共享一条边，并与2个FeO₅三角双锥共享多条边。Li-O键长分布范围为1.97~2.21 Å。 在第七个锂位点中，Li与5个O原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与1个LiO₄四面体共享1个顶点、与1个FeO₅三角双锥共享1个顶点、与2个等价的LiO₅三角双锥共享顶点，与1个FeO₅三角双锥共享一条边，并与2个LiO₅三角双锥共享多条边。Li-O键长分布范围为1.96~2.40 Å。 在第八个锂位点中，Li与5个O原子配位，形成畸变的LiO₅三角双锥多面体，该多面体与1个LiO₄四面体共享1个顶点、与2个等价的LiO₅三角双锥共享顶点，与1个LiO₅三角双锥共享一条边，并与2个FeO₅三角双锥共享多条边。Li-O键长分布范围为2.00~2.29 Å。 在第九个锂位点中，Li与4个O原子配位，形成畸变的LiO₄四面体多面体，该多面体与2个LiO₅三角双锥共享顶点、与3个FeO₅三角双锥共享顶点，并与2个LiO₅三角双锥共享多条边。Li-O键长分布范围为1.96~2.17 Å。 该体系存在4个不等价的铁（Fe）位点。 在第一个铁位点中，Fe与5个O原子配位，形成FeO₅三角双锥多面体，该多面体与1个LiO₅三角双锥共享1个顶点，并与3个LiO₅三角双锥共享多条边。Fe-O键长分布范围为1.89~2.06 Å。 在第二个铁位点中，Fe与5个O原子配位，形成FeO₅三角双锥多面体，该多面体与2个等价的LiO₄四面体共享顶点、与1个LiO₅三角双锥共享1个顶点，并与3个LiO₅三角双锥共享多条边。Fe-O键长分布范围为1.94~2.03 Å。 在第三个铁位点中，Fe与5个O原子配位，形成FeO₅三角双锥多面体，该多面体与1个LiO₄四面体共享1个顶点、与1个LiO₅三角双锥共享1个顶点，并与3个LiO₅三角双锥共享多条边。Fe-O键长分布范围为1.89~2.08 Å。 在第四个铁位点中，Fe与5个O原子配位，形成FeO₅三角双锥多面体，该多面体与1个LiO₅三角双锥共享1个顶点，并与3个LiO₅三角双锥共享多条边。Fe-O键长分布范围为1.89~2.01 Å。 该体系存在8个不等价的硼（B）位点。 在第一个硼位点中，B以平面三角形配位构型与3个O原子结合，存在1条较短的B-O键（1.36 Å）与2条较长的B-O键（1.39 Å）。 在第二个硼位点中，B以平面三角形配位构型与3个O原子结合，B-O键长分布范围为1.36~1.39 Å。 在第三个硼位点中，B以平面三角形配位构型与3个O原子结合，存在1条较短的B-O键（1.36 Å）与2条较长的B-O键（1.39 Å）。 在第四个硼位点中，B以平面三角形配位构型与3个O原子结合，存在2条较短的B-O键（1.39 Å）与1条较长的B-O键（1.40 Å）。 在第五个硼位点中，B以平面三角形配位构型与3个O原子结合，B-O键长分布范围为1.37~1.39 Å。 在第六个硼位点中，B以平面三角形配位构型与3个O原子结合，存在1条较短的B-O键（1.37 Å）与2条较长的B-O键（1.39 Å）。 在第七个硼位点中，B以平面三角形配位构型与3个O原子结合，B-O键长分布范围为1.36~1.39 Å。 在第八个硼位点中，B以平面三角形配位构型与3个O原子结合，B-O键长分布范围为1.35~1.41 Å。 该体系存在24个不等价的氧（O）位点。 在第一个氧位点中，O以畸变平面三角形配位构型分别与1个Li、1个Fe和1个B原子结合。 在第二个氧位点中，O以畸变矩形跷跷板型配位构型分别与2个Li、1个Fe和1个B原子结合。 在第三个氧位点中，O以矩形跷跷板型配位构型分别与3个Li和1个B原子结合。 在第四个氧位点中，O以畸变矩形跷跷板型配位构型分别与2个Li、1个Fe和1个B原子结合。 在第五个氧位点中，O以畸变非共面三角构型分别与1个Li、1个Fe和1个B原子结合。 在第六个氧位点中，O以四配位构型分别与2个Li、1个Fe和1个B原子结合。 在第七个氧位点中，O以畸变非共面三角构型分别与1个Li、1个Fe和1个B原子结合。 在第八个氧位点中，O以三配位构型分别与1个Li、1个Fe和1个B原子结合。 在第九个氧位点中，O与2个Li、1个Fe和1个B原子结合，形成畸变的共享顶点的OLi₂FeB四面体多面体。 在第十个氧位点中，O以矩形跷跷板型配位构型分别与3个Li和1个B原子结合。 在第十一个氧位点中，O以畸变平面三角形配位构型分别与1个Li、1个Fe和1个B原子结合。 在第十二个氧位点中，O以畸变矩形跷跷板型配位构型分别与2个Li、1个Fe和1个B原子结合。 在第十三个氧位点中，O以矩形跷跷板型配位构型分别与2个Li、1个Fe和1个B原子结合。 在第十四个氧位点中，O与2个Li、1个Fe和1个B原子结合，形成畸变的共享顶点的OLi₂FeB四面体多面体。 在第十五个氧位点中，O以矩形跷跷板型配位构型分别与3个Li和1个B原子结合。 在第十六个氧位点中，O以四配位构型分别与2个Li、1个Fe和1个B原子结合。 在第十七个氧位点中，O以三配位构型分别与1个Li、1个Fe和1个B原子结合。 在第十八个氧位点中，O以畸变矩形跷跷板型配位构型分别与2个Li、1个Fe和1个B原子结合。 在第十九个氧位点中，O以三配位构型分别与1个Li、1个Fe和1个B原子结合。 在第二十个氧位点中，O以畸变非共面三角构型分别与1个Li、1个Fe和1个B原子结合。 在第二十一个氧位点中，O以四配位构型分别与2个Li、1个Fe和1个B原子结合。 在第二十二个氧位点中，O与4个Li和1个B原子结合，形成畸变的共享顶点的OLi₄B三角双锥多面体。 在第二十三个氧位点中，O以畸变矩形跷跷板型配位构型分别与2个Li、1个Fe和1个B原子结合。 在第二十四个氧位点中，O以畸变平面三角形配位构型分别与1个Li、1个Fe和1个B原子结合。