Materials Data on LiPr6B3O14 by Materials Project

Abstract

LiPr6B3O14 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 2.08–2.66 Å. There are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 pentagonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.34–2.55 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.62 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.91 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 pentagonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the fifth Pr3+ site, Pr3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 pentagonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.39–2.55 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.67 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 1.38–1.40 Å. 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 1.38–1.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Pr3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Pr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Pr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Pr3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Pr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Pr3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Pr3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom.