Materials Data on Li3Eu2(BO3)3 by Materials Project

Abstract

Li3Eu2(BO3)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.65 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (2.00 Å) Li–O bond length. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.14–2.59 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.14–2.68 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 1.36–1.45 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 1.36–1.43 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 1.33–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Eu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Eu3+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Eu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one Eu3+, and one B3+ atom to form distorted corner-sharing OLi2EuB tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Eu3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Eu3+ atoms.