Materials Data on LuCu(BO2)5 by Materials Project

Abstract

LuCu(BO2)5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.47 Å) Lu–O bond lengths. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.47 Å) Cu–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 are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Cu2+, and one B3+ atom.