Materials Data on Li8Mn3Fe5(BO3)8 by Materials Project

Li8Mn3Fe5(BO3)8 crystallizes in the triclinic P1 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 LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.28 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.25 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.29 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra.Li₈Mn₃Fe₅(BO₃)₈晶体属于三斜晶系P1空间群，其结构为三维框架结构。该晶体存在8个不等价的Li⁺位点。 在第一个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与1个FeO₅三角双锥共享顶点，与3个等价的MnO₅三角双锥共享顶点，同时与1个FeO₅三角双锥共享棱。Li-O键的键长分布范围为1.90~2.07 Å。 在第二个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与1个MnO₅三角双锥共享顶点，与3个等价的FeO₅三角双锥共享顶点，同时与1个FeO₅三角双锥共享棱。Li-O键的键长分布范围为1.91~2.04 Å。 在第三个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与1个FeO₅三角双锥共享顶点，与3个等价的MnO₅三角双锥共享顶点，同时与1个MnO₅三角双锥共享棱。Li-O键的键长分布范围为1.89~2.04 Å。 在第四个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与4个FeO₅三角双锥共享顶点，同时与1个FeO₅三角双锥共享棱。Li-O键的键长分布范围为1.91~2.05 Å。 在第五个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与4个FeO₅三角双锥共享顶点，同时与1个MnO₅三角双锥共享棱。Li-O键的键长分布范围为1.94~2.07 Å。 在第六个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与1个MnO₅三角双锥共享顶点，与3个等价的FeO₅三角双锥共享顶点，同时与1个FeO₅三角双锥共享棱。Li-O键的键长分布范围为1.95~2.06 Å。 在第七个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与4个FeO₅三角双锥共享顶点，同时与1个MnO₅三角双锥共享棱。Li-O键的键长分布范围为1.95~2.06 Å。 在第八个Li⁺位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体；该四面体与2个LiO₄四面体共享顶点，与4个MnO₅三角双锥共享顶点，同时与1个FeO₅三角双锥共享棱。Li-O键的键长分布范围为1.93~2.07 Å。 该晶体存在3个不等价的Mn²+位点。 在第一个Mn²+位点中，Mn²+与5个O²⁻原子配位，形成MnO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，与1个MnO₅三角双锥共享棱，同时与1个FeO₅三角双锥共享棱。Mn-O键的键长分布范围为2.09~2.28 Å。 在第二个Mn²+位点中，Mn²+与5个O²⁻原子配位，形成MnO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，同时与2个FeO₅三角双锥共享棱。Mn-O键的键长分布范围为2.10~2.29 Å。 在第三个Mn²+位点中，Mn²+与5个O²⁻原子配位，形成MnO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，与1个MnO₅三角双锥共享棱，同时与1个FeO₅三角双锥共享棱。Mn-O键的键长分布范围为2.09~2.28 Å。 该晶体存在5个不等价的Fe²+位点。 在第一个Fe²+位点中，Fe²+与5个O²⁻原子配位，形成FeO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，与1个MnO₅三角双锥共享棱，同时与1个FeO₅三角双锥共享棱。Fe-O键的键长分布范围为2.01~2.28 Å。 在第二个Fe²+位点中，Fe²+与5个O²⁻原子配位，形成FeO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，与1个MnO₅三角双锥共享棱，同时与1个FeO₅三角双锥共享棱。Fe-O键的键长分布范围为2.04~2.25 Å。 在第三个Fe²+位点中，Fe²+与5个O²⁻原子配位，形成FeO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，同时与2个FeO₅三角双锥共享棱。Fe-O键的键长分布范围为2.05~2.26 Å。 在第四个Fe²+位点中，Fe²+与5个O²⁻原子配位，形成FeO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，与1个MnO₅三角双锥共享棱，同时与1个FeO₅三角双锥共享棱。Fe-O键的键长分布范围为2.05~2.27 Å。 在第五个Fe²+位点中，Fe²+与5个O²⁻原子配位，形成FeO₅三角双锥；该三角双锥与4个LiO₄四面体共享顶点，与1个LiO₄四面体共享棱，与1个MnO₅三角双锥共享棱，同时与1个FeO₅三角双锥共享棱。Fe-O键的键长分布范围为2.01~2.29 Å。 该晶体存在8个不等价的B³+位点。 在第一个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，B-O键的键长分布范围为1.38~1.41 Å。 在第二个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，其中存在1个较短的B-O键（1.39 Å）和2个较长的B-O键（1.40 Å）。 在第三个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，B-O键的键长分布范围为1.38~1.41 Å。 在第四个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，其中存在2个较短的B-O键（1.39 Å）和1个较长的B-O键（1.40 Å）。 在第五个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，其中存在2个较短的B-O键（1.39 Å）和1个较长的B-O键（1.40 Å）。 在第六个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，其中存在1个较短的B-O键（1.38 Å）和2个较长的B-O键（1.40 Å）。 在第七个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，其中存在2个较短的B-O键（1.39 Å）和1个较长的B-O键（1.40 Å）。 在第八个B³+位点中，B³+以平面三角形配位几何与3个O²⁻原子成键，B-O键的键长分布范围为1.38~1.40 Å。 该晶体存在24个不等价的O²-位点。 在第一个O²-位点中，O²-以四配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第二个O²-位点中，O²-以四配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第三个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第四个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Li⁺、2个Fe²+和1个B³+原子成键。 在第五个O²-位点中，O²-与1个Li⁺、2个Fe²+和1个B³+原子成键，形成共顶点畸变的OLiFe₂B四面体。 在第六个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Li⁺、2个Fe²+和1个B³+原子成键。 在第七个O²-位点中，O²-以四配位几何与1个Li⁺、2个Fe²+和1个B³+原子成键。 在第八个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与2个Li⁺、1个Fe²+和1个B³+原子成键。 在第九个O²-位点中，O²-以四配位几何与1个Li⁺、2个Fe²+和1个B³+原子成键。 在第十个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与2个Li⁺、1个Mn²+和1个B³+原子成键。 在第十一个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与2个Li⁺、1个Fe²+和1个B³+原子成键。 在第十二个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与2个Li⁺、1个Fe²+和1个B³+原子成键。 在第十三个O²-位点中，O²-以畸变的三角锥型配位几何与2个Li⁺、1个Mn²+和1个B³+原子成键。 在第十四个O²-位点中，O²-与2个Li⁺、1个Mn²+和1个B³+原子成键，形成共顶点畸变的OLi₂MnB三角锥。 在第十五个O²-位点中，O²-以畸变的三角锥型配位几何与2个Li⁺、1个Fe²+和1个B³+原子成键。 在第十六个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第十七个O²-位点中，O²-与2个Li⁺、1个Fe²+和1个B³+原子成键，形成共顶点畸变的OLi₂FeB三角锥。 在第十八个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Li⁺、2个Mn²+和1个B³+原子成键。 在第十九个O²-位点中，O²-以四配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第二十个O²-位点中，O²-以四配位几何与1个Li⁺、2个Mn²+和1个B³+原子成键。 在第二十一个O²-位点中，O²-以四配位几何与1个Li⁺、2个Fe²+和1个B³+原子成键。 在第二十二个O²-位点中，O²-以畸变的矩形跷跷板型配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第二十三个O²-位点中，O²-以四配位几何与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键。 在第二十四个O²-位点中，O²-与1个Li⁺、1个Mn²+、1个Fe²+和1个B³+原子成键，形成共顶点畸变的OLiMnFeB四面体。