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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm(SiPt)2 by Materials Project

SmPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.21 Å) and four longer (3.24 Å) Sm–Si bond lengths. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Pt–Si bond lengths. In the second 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 2.50 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Pt3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SiPt)2 by Materials Project

SmPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Si4- atoms to form SmSi8 hexagonal bipyramids that share corners with sixteen equivalent PtSi4 tetrahedra, edges with four equivalent SmSi8 hexagonal bipyramids, edges with eight equivalent PtSi4 tetrahedra, and faces with four equivalent SmSi8 hexagonal bipyramids. All Sm–Si bond lengths are 3.22 Å. Pt3+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent SmSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent SmSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si3Pt by Materials Project

Sm2PtSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to two equivalent Pt2- and ten Si+1.33- atoms to form a mixture of edge and face-sharing SmSi10Pt2 cuboctahedra. Both Sm–Pt bond lengths are 3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.11–3.18 Å. In the second Sm3+ site, Sm3+ is bonded to four equivalent Pt2- and eight Si+1.33- atoms to form a mixture of edge and face-sharing SmSi8Pt4 cuboctahedra. All Sm–Pt bond lengths are 3.18 Å. There are four shorter (3.11 Å) and four longer (3.17 Å) Sm–Si bond lengths. Pt2- is bonded in a distorted trigonal planar geometry to six Sm3+ and three Si+1.33- atoms. There are one shorter (2.37 Å) and two longer (2.40 Å) Pt–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sm3+ and three Si+1.33- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to six Sm3+, two equivalent Pt2-, and one Si+1.33- atom. In the third Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to six Sm3+, one Pt2-, and two equivalent Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiPt by Materials Project

SmPtSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are four shorter (3.18 Å) and two longer (3.23 Å) Sm–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Pt–Si bond lengths. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sm2+ and three equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Pt3 by Materials Project

Sm2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Sm–Pt bond distances ranging from 3.12–3.44 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.29 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and six Si+0.80- atoms. There are four shorter (2.50 Å) and two longer (2.63 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Sm3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.46 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. In the third Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗