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DOE OSTI2020

Materials Data on Gd(SiPt)2 by Materials Project

GdPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.21 Å) and four longer (3.30 Å) Gd–Pt bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) Gd–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Gd and five Si atoms. There are one shorter (2.41 Å) and four longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded to four equivalent Gd and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PtGd4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd and five Pt atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt by Materials Project

PtSi is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing PtSi6 pentagonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.67 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(SiPt)2 by Materials Project

ErPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Er–Pt bond lengths are 3.23 Å. All Er–Si bond lengths are 3.18 Å. Pt is bonded to four equivalent Er and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing PtEr4Si4 tetrahedra. All Pt–Si bond lengths are 2.47 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Pt, and one Si atom. The Si–Si bond length is 2.31 Å.

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 3.22 Å. All Tm–Si bond lengths are 3.17 Å. Pt is bonded to four equivalent Tm and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing PtTm4Si4 tetrahedra. All Pt–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Pt, and one Si atom. The Si–Si bond length is 2.30 Å.

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 3.17 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Si atoms. All Pt–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to four equivalent Lu, four equivalent Pt, and one Si atom. The Si–Si bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(SiPt)2 by Materials Project

PuPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.20 Å) and four longer (3.28 Å) Pu–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Pu4+ and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PtPu4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Pu4+ and five Si atoms. There are one shorter (2.38 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 in a 5-coordinate geometry to five Pt2- atoms. In the second Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SiPt)2 by Materials Project

LaPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.32 Å. Pt3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SiPt)2 by Materials Project

Sr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.36 Å. Pt3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pt–Si bond lengths are 2.44 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(SiPt)2 by Materials Project

EuPt2Si2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with sixteen PtSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with eight PtSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are a spread of Eu–Si bond distances ranging from 3.24–3.29 Å. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to four Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Pt–Si bond lengths. In the second Pt3+ site, Pt3+ is bonded to four Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pt3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pt3+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiPt)2 by Materials Project

Dy(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.20 Å) and four longer (3.27 Å) Dy–Pt bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Dy–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Dy and four equivalent Si atoms to form distorted PtDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Pt4 tetrahedra, edges with two equivalent SiDy4Pt4 tetrahedra, edges with four equivalent PtDy4Si4 tetrahedra, and faces with four equivalent PtDy4Si4 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 Dy and five Si atoms. There are one shorter (2.38 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 Dy and four equivalent Pt atoms to form distorted SiDy4Pt4 tetrahedra that share corners with twelve equivalent PtDy4Si4 tetrahedra, edges with two equivalent PtDy4Si4 tetrahedra, edges with four equivalent SiDy4Pt4 tetrahedra, and faces with four equivalent SiDy4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SiPt)2 by Materials Project

LaPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.25 Å) and four longer (3.30 Å) La–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 corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. In the second Pt3+ site, Pt3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are four shorter (2.47 Å) and one longer (2.48 Å) Pt–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Pt3+ atoms. In the second Si4- site, Si4- is bonded in a 5-coordinate geometry to four equivalent La2+ and five Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(SiPt)4 by Materials Project

Rb(PtSi)4 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Pt+0.25- atoms. There are four shorter (3.31 Å) and four longer (3.44 Å) Rb–Pt bond lengths. Pt+0.25- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and five equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.57 Å. Si is bonded in a 5-coordinate geometry to five equivalent Pt+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(SiPt)2 by Materials Project

ErPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Er–Pt bond lengths are 3.25 Å. All Er–Si bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Er and four equivalent Si atoms. All Pt–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Er and four equivalent Pt atoms to form a mixture of distorted edge, face, and corner-sharing SiEr4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(SiPt)2 by Materials Project

GdPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Gd–Pt bond lengths are 3.30 Å. All Gd–Si bond lengths are 3.29 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Si atoms. All Pt–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiPt)2 by Materials Project

Dy(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Dy–Pt bond lengths are 3.27 Å. All Dy–Si bond lengths are 3.28 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Si atoms. All Pt–Si bond lengths are 2.41 Å. Si is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Pt 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↗
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↗