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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3Th3Si4 by Materials Project

Th3Ce3Si4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Th–Si bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.08 Å) and four longer (3.13 Å) Th–Si bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.15 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six Si atoms. There are two shorter (3.05 Å) and four longer (3.12 Å) Ce–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Th, two equivalent Ce, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, four Ce, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four Th, four Ce, and one Si atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeThSi4 by Materials Project

ThCeSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded to twelve Si2- atoms to form ThSi12 cuboctahedra that share edges with four equivalent ThSi12 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.15 Å) Th–Si bond lengths. Ce4+ is bonded to twelve Si2- atoms to form CeSi12 cuboctahedra that share edges with four equivalent CeSi12 cuboctahedra, edges with eight equivalent ThSi12 cuboctahedra, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are four shorter (3.13 Å) and eight longer (3.14 Å) Ce–Si bond lengths. There are three inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Ce4+, and three Si2- atoms. There are one shorter (2.35 Å) and two longer (2.37 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Ce4+, and three Si2- atoms. The Si–Si bond length is 2.39 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Ce4+, and three Si2- atoms. All Si–Th bond lengths are 3.15 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗