Materials Data on CeCrB4 by Materials Project

Abstract

CeCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.66–2.78 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–B bond distances ranging from 2.30–2.34 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 Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.83 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 Ce3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.70 Å) and one longer (1.74 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 Ce3+, two equivalent Cr3+, and three B+1.50- atoms.