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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3In by Materials Project

Li3In 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 In atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4In4 tetrahedra. All Li–Li bond lengths are 2.88 Å. All Li–In bond lengths are 2.88 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent In atoms. All Li–In bond lengths are 3.33 Å. In is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3In by Materials Project

Li3In 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 In atoms to form distorted LiLi8In4 cuboctahedra that share corners with twelve equivalent LiLi8In4 cuboctahedra, edges with eight equivalent LiLi8In4 cuboctahedra, edges with eight equivalent InLi12 cuboctahedra, faces with four equivalent InLi12 cuboctahedra, and faces with ten equivalent LiLi8In4 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.03 Å) Li–Li bond lengths. All Li–In bond lengths are 3.03 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent In atoms. All Li–In bond lengths are 2.90 Å. In is bonded to twelve Li atoms to form InLi12 cuboctahedra that share corners with four equivalent InLi12 cuboctahedra, edges with eight equivalent InLi12 cuboctahedra, edges with sixteen equivalent LiLi8In4 cuboctahedra, faces with four equivalent InLi12 cuboctahedra, and faces with eight equivalent LiLi8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3In(BO3)2 by Materials Project

Li3InB2O6 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 InO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 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 InO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.08–2.22 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 is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one In3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one In3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one In3+, and one B3+ atom.

36 MATERIALS SCIENCE↗