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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li6Y(BO3)3 by Materials Project

Li6Y(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 1.93–2.57 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one YO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent YO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one YO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent YO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one YO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one YO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one YO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.97 Å. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent YO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.55 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 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. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Y3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3YB trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Y3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3YB trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY6B3O14 by Materials Project

LiY6O5(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.55 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 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 is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Y2(BO3)3 by Materials Project

Li3Y2(BO3)3 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 in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.54 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 1.91–2.59 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 1.97–2.30 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.84 Å. There are three 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 (1.39 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 (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two equivalent Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗