Materials Data on LiTb6B3O14 by Materials Project

Abstract

LiTb6B3O14 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 2.03–2.57 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.25–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.52 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.82 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.28–2.44 Å. In the fifth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.43 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.54 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 (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one 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 two shorter (1.39 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 three Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Tb3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OLiTb2B tetrahedra and edges with two OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Tb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Tb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Tb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Tb3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiTb2B tetrahedra. In the eighth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OLiTb2B tetrahedra and edges with three OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OLiTb2B tetrahedra and edges with four OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OLiTb2B tetrahedra and an edgeedge with one OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Tb3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Tb3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom.