Materials Data on ThSc(BRh)8 by Materials Project

Abstract

ThSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.21 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.93 Å) and eight longer (3.17 Å) Sc–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.17 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.83 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.