Materials Data on LiY6B3O14 by Materials Project
LiY6O5(BO3)3 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 2.04–2.62 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.55 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 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 (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 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. There is two shorter (1.38 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 one Li1+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.