DOI: 10.17188/1302473
title: Materials Data on Li6Mn5Fe(BO3)6 by Materials Project

description: Li6Mn5Fe(BO3)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. 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 FeO5 trigonal bipyramid, and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth 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, and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the seventh 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, and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are one shorter (2.11 Å) and four longer (2.19 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six 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 2.11–2.20 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six 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 2.04–2.19 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the second 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 third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. 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 is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with eleven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with eleven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLiMnFeB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra.