Materials Data on ThTc3 by Materials Project

Abstract

ThTc3 is alpha bismuth trifluoride structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to fourteen Tc+1.33- atoms. There are a spread of Th–Tc bond distances ranging from 2.86–3.32 Å. There are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to four equivalent Th4+ and four equivalent Tc+1.33- atoms to form a mixture of distorted edge, corner, and face-sharing TcTh4Tc4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Tc–Tc bond lengths. In the second Tc+1.33- site, Tc+1.33- is bonded in a 8-coordinate geometry to six equivalent Th4+ and eight equivalent Tc+1.33- atoms.