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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 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↗
DOE OSTI2020

Materials Data on Tm(SiPt)2 by Materials Project

Tm(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Tm–Pt bond lengths are 3.23 Å. All Tm–Si bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Tm and four equivalent Si atoms. All Pt–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Tm and four equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing SiTm4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(SiPt)2 by Materials Project

ErPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.19 Å) and four longer (3.27 Å) Er–Pt bond lengths. There are four shorter (3.17 Å) and four longer (3.22 Å) Er–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Er and four equivalent Si atoms to form distorted PtEr4Si4 tetrahedra that share corners with twelve equivalent SiEr4Pt4 tetrahedra, edges with two equivalent SiEr4Pt4 tetrahedra, edges with four equivalent PtEr4Si4 tetrahedra, and faces with four equivalent PtEr4Si4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Er and five Si atoms. There are one shorter (2.37 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Er and four equivalent Pt atoms to form distorted SiEr4Pt4 tetrahedra that share corners with twelve equivalent PtEr4Si4 tetrahedra, edges with two equivalent PtEr4Si4 tetrahedra, edges with four equivalent SiEr4Pt4 tetrahedra, and faces with four equivalent SiEr4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiPt)2 by Materials Project

Nd(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.23 Å) and four longer (3.25 Å) Nd–Si bond lengths. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.51 Å. In the second Pt3+ site, Pt3+ is bonded in a 5-coordinate geometry to five Si4- atoms. All Pt–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Pt3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+ and five Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(SiPt)2 by Materials Project

LuPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Lu–Pt bond lengths are 3.21 Å. All Lu–Si bond lengths are 3.31 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Lu, one Pt, and four equivalent Si atoms. The Pt–Pt bond length is 2.68 Å. All Pt–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Lu and four equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing SiLu4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗