Materials Data on PrSmB12 by Materials Project

Abstract

SmPrB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Sm–B bond lengths. Pr3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Pr–B bond lengths are 3.04 Å. There are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Pr3+, 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 second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Pr3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.76 Å.