Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.61 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.22 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.25 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.34 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.35 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 are a spread of B–O bond distances ranging from 1.37–1.42 Å. 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 1.36–1.41 Å. 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 1.36–1.42 Å. In the fifth 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 1.36–1.43 Å. In the sixth 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 seventh 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 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 1.37–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and corners with two equivalent OLi2MnB trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom.