Materials Data on Li2B8SeO15 by Materials Project

Abstract

Li2B8SeO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 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 1.36–1.41 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 1.36–1.40 Å. In the fourth 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 1.34–1.41 Å. In the fifth 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 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the seventh 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 1.35–1.40 Å. In the eighth 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 1.36–1.39 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.78 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.