Materials Data on ThCrSb3 by Materials Project
ThCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Th–Sb bond distances ranging from 3.24–3.34 Å. Cr3+ is bonded to six Sb+2.33- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.82 Å) Cr–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb+2.33- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to one Th4+ and four equivalent Cr3+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent Cr3+ atoms.