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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(SiPt)2 by Materials Project

Th(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All Th–Pt bond lengths are 3.28 Å. Pt2- is bonded to four equivalent Th4+ and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PtTh4Si4 tetrahedra. All Pt–Si bond lengths are 2.50 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiPt by Materials Project

ThPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six Pt and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Pt6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Th–Pt bond lengths. There are four shorter (3.18 Å) and two longer (3.26 Å) Th–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Si3Pt by Materials Project

Th2PtSi3 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 3.09–3.22 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 3.14–3.22 Å. Pt4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pt–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 Pt4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Pt4+, 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↗
DOE OSTI2020

Materials Data on Th(SiPt)2 by Materials Project

Th(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Th–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.52 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Si atoms. All Pt–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗