Materials Data on La(CeB8)3 by Materials Project

Abstract

La(CeB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of Ce–B bond distances ranging from 3.02–3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Ce–B bond lengths are 3.03 Å. La3+ is bonded in a 4-coordinate geometry to twenty-four B+0.50- atoms. There are four shorter (3.03 Å) and twenty longer (3.04 Å) La–B bond lengths. There are seven inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Ce3+ and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.76 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Ce3+, one La3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.76 Å) B–B bond length. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length. In the fourth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Ce3+ and five B+0.50- atoms. There is one shorter (1.64 Å) and two longer (1.76 Å) B–B bond length. In the fifth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.64–1.76 Å. In the sixth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five B+0.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the seventh B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Ce3+ and five B+0.50- atoms. The B–B bond length is 1.76 Å.