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DOE OSTI2019

Materials Data on ThTc3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThTc2 by Materials Project

ThTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Th–Tc bond distances ranging from 3.11–3.42 Å. There are two inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Th4+ and six equivalent Tc2- atoms to form a mixture of corner, edge, and face-sharing TcTh6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.89 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Th4+ and six Tc2- atoms to form a mixture of corner, edge, and face-sharing TcTh6Tc6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.68 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗