Materials Data on CeReB4 by Materials Project

Abstract

CeReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.71–2.83 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.44 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 Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ce3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.72 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 four equivalent Ce3+, two equivalent Re3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Ce3+, two equivalent Re3+, and three B+1.50- atoms. The B–B bond length is 1.81 Å.