Materials Data on La(SmB8)3 by Materials Project

Abstract

La(SmB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are twelve shorter (3.01 Å) and twelve longer (3.05 Å) Sm–B bond lengths. La3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of La–B bond distances ranging from 3.01–3.05 Å. There are five inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. All B–B bond lengths are 1.75 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å. In the fourth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. The B–B bond length is 1.65 Å. In the fifth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent La3+, and five B+0.50- atoms. The B–B bond length is 1.66 Å.