Materials Data on Li2Yb5B3O13 by Materials Project

Abstract

Li2Yb5O4(BO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.77 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.31–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.50 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.32–2.39 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.73 Å. In the fifth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share edges with two equivalent YbO6 octahedra and edges with five YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.25–2.35 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 are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 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. All B–O bond lengths are 1.38 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Yb3+, and one B3+ atom to form distorted corner-sharing OLi2YbB tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Yb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Yb3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent Yb3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiYb2B tetrahedra. In the ninth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 tetrahedra that share corners with four OYb4 tetrahedra, corners with three equivalent OLi3YbB trigonal bipyramids, and edges with two equivalent OYb4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Yb3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+, one Yb3+, and one B3+ atom to form distorted OLi3YbB trigonal bipyramids that share corners with three equivalent OYb4 tetrahedra, corners with two equivalent OLi3YbB trigonal bipyramids, and edges with two equivalent OLi3YbB trigonal bipyramids.