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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(CuSi)2 by Materials Project

Th(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.14 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2CuSi3 by Materials Project

Th2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing ThCu3Si9 cuboctahedra. All Th–Cu bond lengths are 3.17 Å. There are six shorter (3.12 Å) and three longer (3.17 Å) Th–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Cu–Si bond lengths are 2.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms.

36 MATERIALS SCIENCE↗