Materials Data on Lu4(B2O5)3 by Materials Project

Abstract

Lu4(B2O5)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are three shorter (2.11 Å) and three longer (2.29 Å) Lu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two 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 (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.