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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Ga(BO3)2 by Materials Project

Li3Ga(BO3)2 is Clathrate-derived structured and 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 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GaO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra and corners with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.31 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There is three shorter (1.85 Å) and one longer (1.92 Å) Ga–O bond length. 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 1.35–1.42 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 1.35–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Ga3+, and one B3+ atom to form distorted OLi2GaB trigonal pyramids that share corners with two equivalent OLi3B trigonal pyramids and an edgeedge with one OLi2GaB tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Ga3+, and one B3+ atom to form distorted OLi2GaB tetrahedra that share corners with three equivalent OLi3B trigonal pyramids and an edgeedge with one OLi2GaB trigonal pyramid. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ga by Materials Project

Li3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Ga4 tetrahedra. All Li–Li bond lengths are 2.75 Å. All Li–Ga bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ga atoms. All Li–Ga bond lengths are 3.17 Å. Ga is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ga by Materials Project

Li3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Ga atoms to form distorted LiLi8Ga4 cuboctahedra that share corners with twelve equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with ten equivalent LiLi8Ga4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.88 Å) Li–Li bond lengths. All Li–Ga bond lengths are 2.88 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Ga atoms. All Li–Ga bond lengths are 2.76 Å. Ga is bonded to twelve Li atoms to form GaLi12 cuboctahedra that share corners with four equivalent GaLi12 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, edges with sixteen equivalent LiLi8Ga4 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with eight equivalent LiLi8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗