Materials Data on LiSm6B3O14 by Materials Project

Abstract

LiSm6B3O14 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 2.05–2.61 Å. There are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.29–2.50 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.56 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.87 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.33–2.50 Å. In the fifth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.48 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.60 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 (1.38 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 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 are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sm3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Sm3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sm3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom.