Materials Data on Li2Sn(BO3)2 by Materials Project

Abstract

Li2Sn(BO3)2 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 distorted LiO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one SnO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second 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 1.87–2.23 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 1.90–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share edges with two SnO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.46 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, an edgeedge with one SnO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the sixth 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 1.89–2.54 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, edges with two SnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent SnO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 63–79°. There are a spread of Li–O bond distances ranging from 1.88–2.21 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 1.39–1.41 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 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. 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 1.37–1.39 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 1.35–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 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 (1.38 Å) and one longer (1.41 Å) B–O bond length. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.00–2.23 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 1.98–2.09 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.98–2.45 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two LiO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 2.05–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Sn4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom.