Materials Data on LuCrB4 by Materials Project

Abstract

LuCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.57–2.71 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.32 Å. There are a spread of Cr–B bond distances ranging from 2.23–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Cr3+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Cr3+, and three B+1.50- atoms.