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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th3Si2 by Materials Project

Th3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 1-coordinate geometry to four equivalent Th and three equivalent Si atoms. All Th–Th bond lengths are 3.78 Å. There are one shorter (2.77 Å) and two longer (2.97 Å) Th–Si bond lengths. In the second Th site, Th is bonded in a distorted q6 geometry to ten Th atoms. Both Th–Th bond lengths are 3.41 Å. Si is bonded in a 4-coordinate geometry to three equivalent Th and one Si atom. The Si–Si bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSi by Materials Project

ThSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.05–3.21 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Th4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSi2 by Materials Project

ThSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ThSi12 cuboctahedra. There are eight shorter (3.15 Å) and four longer (3.18 Å) Th–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSi2 by Materials Project

ThSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ThSi12 cuboctahedra. All Th–Si bond lengths are 3.16 Å. Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗