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DOE OSTI2020

Materials Data on Nd(SiPt)2 by Materials Project

Nd(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent Si4- atoms to form NdSi8 hexagonal bipyramids that share corners with sixteen equivalent PtSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, edges with eight equivalent PtSi4 tetrahedra, and faces with four equivalent NdSi8 hexagonal bipyramids. All Nd–Si bond lengths are 3.24 Å. Pt3+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent NdSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdSiPt by Materials Project

NdPtSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are four shorter (3.20 Å) and two longer (3.24 Å) Nd–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Pt–Si bond lengths. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Nd2+ and three equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd(SiPt)2 by Materials Project

Nd(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.29 Å. Pt3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pt–Si bond lengths are 2.43 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd3Si11Pt23 by Materials Project

Nd3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing NdPt8 cuboctahedra. All Nd–Pt bond lengths are 3.17 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Nd2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- 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↗