Materials Data on Li4MnFe3(BO3)4 by Materials Project

Li4MnFe3(BO3)4 crystallizes in the triclinic P-1 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 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.41 Å. There are three 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 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.44 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.44 Å. There are four 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 1.37–1.41 Å. In the second 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 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. 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 distorted rectangular see-saw-like geometry to two equivalent Li1+, one 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 to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom.

Li₄MnFe₃(BO₃)₄ 结晶于三斜晶系（triclinic）的P-1空间群（space group）。该晶体为三维框架结构，包含4个不等价Li⁺晶位。第一个Li⁺晶位中，Li⁺与4个O²-原子配位，形成LiO₄三角锥（trigonal pyramid）；该三角锥与4个FeO₅三角双锥（trigonal bipyramid）共享顶点，与1个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Li-O键的键长分布范围为1.95~2.05 Å。第二个Li⁺晶位中，Li⁺与4个O²-原子配位形成LiO₄三角锥，该三角锥与4个FeO₅三角双锥共享顶点，与1个MnO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Li-O键长范围为1.94~2.06 Å。第三个Li⁺晶位中，Li⁺与4个O²-配位形成LiO₄三角锥，该三角锥与1个FeO₅三角双锥共享顶点、与3个等价MnO₅三角双锥共享顶点，与1个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Li-O键长范围为1.94~2.06 Å。第四个Li⁺晶位中，Li⁺与4个O²-配位形成LiO₄三角锥，该三角锥与1个MnO₅三角双锥共享顶点、与3个FeO₅三角双锥共享顶点，与1个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Li-O键长范围为1.93~2.04 Å。Mn²+与5个O²-原子配位形成MnO₅三角双锥，该三角双锥与4个LiO₄三角锥共享顶点、与1个MnO₅三角双锥共享边、与1个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Mn-O键长范围为2.08~2.41 Å。该晶体包含3个不等价Fe²+晶位。第一个Fe²+晶位中，Fe²+与5个O²-配位形成FeO₅三角双锥，该三角双锥与4个LiO₄三角锥共享顶点、与1个MnO₅三角双锥共享边、与1个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Fe-O键长范围为2.00~2.42 Å。第二个Fe²+晶位中，Fe²+与5个O²-配位形成FeO₅三角双锥，该三角双锥与4个LiO₄三角锥共享顶点、与2个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Fe-O键长范围为2.00~2.44 Å。第三个Fe²+晶位中，Fe²+与5个O²-配位形成FeO₅三角双锥，该三角双锥与4个LiO₄三角锥共享顶点、与2个FeO₅三角双锥共享边，同时与1个LiO₄三角锥共享边。Fe-O键长范围为2.00~2.44 Å。该晶体包含4个不等价B³+晶位。第一个B³+晶位中，B³+以平面三角几何（trigonal planar）构型与3个O²-原子配位，B-O键长分布范围为1.37~1.41 Å。第二个B³+晶位中，B³+以平面三角几何构型与3个O²-原子配位，B-O键长分布范围为1.37~1.41 Å。第三个B³+晶位中，B³+以平面三角几何构型与3个O²-原子配位，存在1条键长为1.37 Å的较短B-O键与2条键长为1.40 Å的较长B-O键。第四个B³+晶位中，B³+以平面三角几何构型与3个O²-原子配位，B-O键长分布范围为1.38~1.41 Å。该晶体包含12个不等价O²-晶位。第一个O²-晶位中，O²-以畸变矩形跷跷板型几何构型（distorted rectangular see-saw-like geometry）与2个等价Li⁺、1个Fe²+及1个B³+原子配位。第二个O²-晶位中，O²-与1个Li⁺、2个等价Fe²+及1个B³+原子配位，形成畸变的边共享OLiFe₂B四面体（tetrahedron）。第三个O²-晶位中，O²-以4配位几何构型与1个Li⁺、2个Fe²+及1个B³+原子配位。第四个O²-晶位中，O²-以4配位几何构型与1个Li⁺、1个Mn²+、1个Fe²+及1个B³+原子配位。第五个O²-晶位中，O²-以4配位几何构型与1个Li⁺、1个Mn²+、1个Fe²+及1个B³+原子配位。第六个O²-晶位中，O²-与1个Li⁺、2个等价Fe²+及1个B³+原子配位，形成畸变的边共享OLiFe₂B四面体。第七个O²-晶位中，O²-与1个Li⁺、2个等价Mn²+及1个B³+原子配位，形成畸变的边共享OLiMn₂B四面体。第八个O²-晶位中，O²-以畸变矩形跷跷板型几何构型与2个Li⁺、1个Fe²+及1个B³+原子配位。第九个O²-晶位中，O²-以畸变矩形跷跷板型几何构型与2个等价Li⁺、1个Fe²+及1个B³+原子配位。第十个O²-晶位中，O²-以畸变矩形跷跷板型几何构型与2个Li⁺、1个Mn²+及1个B³+原子配位。第十一个O²-晶位中，O²-与1个Li⁺、2个等价Fe²+及1个B³+原子配位，形成畸变的边共享OLiFe₂B四面体。第十二个O²-晶位中，O²-以4配位几何构型与1个Li⁺、2个Fe²+及1个B³+原子配位。