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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Ti(BO3)2 by Materials Project

Li3Ti(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 LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 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 1.95–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 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 one shorter (1.34 Å) and two longer (1.42 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 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent OLi2TiB tetrahedra and a cornercorner with one OLi3B trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B trigonal pyramids that share corners with two OLi2TiB tetrahedra and an edgeedge with one OLi3B trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent OLi2TiB tetrahedra and a cornercorner with one OLi3B trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(BO3)2 by Materials Project

Li3Ti(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 distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 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, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. Ti3+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.27 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 1.34–1.44 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 Ti3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted corner-sharing OLi2TiB trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(BO3)2 by Materials Project

Li3Ti(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 LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent TiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.35 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 1.94–2.67 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.12 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 one shorter (1.38 Å) and two 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB tetrahedra that share corners with two equivalent OLi4B trigonal bipyramids and an edgeedge with one OLi2TiB trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+, one Ti3+, and one B3+ atom to form distorted OLi2TiB trigonal pyramids that share corners with two equivalent OLi4B trigonal bipyramids, an edgeedge with one OLi2TiB tetrahedra, and an edgeedge with one OLi4B trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent OLi2TiB tetrahedra, corners with two equivalent OLi2TiB trigonal pyramids, an edgeedge with one OLi4B trigonal bipyramid, and an edgeedge with one OLi2TiB trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+, one Ti3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one B3+ atom.

36 MATERIALS SCIENCE↗