DOI: 10.17188/1731788
title: Materials Data on Li6Nd(BO3)3 by Materials Project

description: Li6Nd(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 to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NdO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NdO8 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 1.91–2.10 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent NdO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent NdO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.32 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 1.92–2.62 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.59 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 is one shorter (1.36 Å) and two longer (1.40 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 (1.38 Å) and two longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two equivalent Nd3+, 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 5-coordinate geometry to two Li1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Nd3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3NdB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Nd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Nd3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3NdB trigonal bipyramids.