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DOE OSTI2020

Materials Data on Li2Sn(BO3)2 by Materials Project

Li2Sn(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. There are two 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 1.33–1.43 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 1.38–1.40 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with three equivalent LiO4 trigonal pyramids. There are a spread of Sn–O bond distances ranging from 2.00–2.22 Å. There are six 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 4-coordinate geometry to two equivalent 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 distorted trigonal planar geometry to two Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sn(BO3)2 by Materials Project

Li4Sn(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent SnO6 octahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–83°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. 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. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are four shorter (2.44 Å) and two longer (2.59 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one B3+, and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sn2B trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn(BO3)2 by Materials Project

Li2Sn(BO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one SnO6 octahedra and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.73 Å. In the fourth 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 1.88–2.15 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 is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second 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 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 1.37–1.41 Å. In the fourth 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. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.04–2.25 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.00–2.13 Å. There are twelve 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 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one B3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn(BO3)2 by Materials Project

Li2Sn(BO3)2 crystallizes in the monoclinic Pc 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 distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one SnO7 pentagonal bipyramid, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–79°. There are a spread of Li–O bond distances ranging from 1.89–2.03 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 1.90–2.12 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 1.83–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three equivalent SnO7 pentagonal bipyramids, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.91–2.22 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 is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second 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. 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 is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three LiO4 tetrahedra and an edgeedge with one SnO7 pentagonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to seven O2- atoms to form distorted SnO7 pentagonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.37 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one B3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one 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 distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn(BO2)5 by Materials Project

Li3Sn(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.09 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 1.99–2.28 Å. In the third 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 1.91–2.15 Å. There are five 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 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.49 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 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one 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 is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Sn2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn(BO3)2 by Materials Project

Li3Sn(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are two 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 1.35–1.43 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 1.35–1.42 Å. Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one B3+, and one Sn3+ atom to form distorted corner-sharing OLi2SnB tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with five OLi2SnB tetrahedra and an edgeedge with one OLi3B tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one B3+, and one Sn3+ atom to form distorted OLi2SnB tetrahedra that share corners with six OLi2SnB tetrahedra and an edgeedge with one OLi3B tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3B tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn(BO3)2 by Materials Project

Li3Sn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent B3+ sites. In the first 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 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 1.37–1.40 Å. Sn3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Sn3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Sn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SnBO4 by Materials Project

Li2BSnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one SnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids, corners with four equivalent SnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. Sn3+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, corners with two equivalent SnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.01–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn(BO3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗