Results for “Mn-Si-Th” | Engineering Papers

DOE OSTI2020

Materials Data on Th(MnSi)2 by Materials Project

Th(MnSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.10 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.57 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Th2MnSi3 by Materials Project

Th2MnSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.09–3.21 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.15–3.29 Å. Mn4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.39 Å) Mn–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Mn4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.

36 MATERIALS SCIENCE↗