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DOE OSTI2020

Materials Data on Ce(SiPt)2 by Materials Project

CePt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.26 Å) and four longer (3.28 Å) Ce–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 Ce4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.50 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Ce4+ and five Si atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Pt–Si bond lengths. 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 CeSi2Pt by Materials Project

CePtSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.14–3.25 Å. Pt5+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted single-bond geometry to six equivalent Ce3+, one Pt5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Pt5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce3SiPt5 by Materials Project

Ce3Pt5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.97–3.21 Å. The Ce–Si bond length is 3.20 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.92–3.41 Å. The Ce–Si bond length is 3.00 Å. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 11-coordinate geometry to six Ce+3.33+, four Pt+1.20-, and one Si4- atom. There are a spread of Pt–Pt bond distances ranging from 2.88–3.02 Å. The Pt–Si bond length is 2.51 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to six Ce+3.33+, four equivalent Pt+1.20-, and two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 9-coordinate geometry to three Ce+3.33+ and six Pt+1.20- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce(SiPt)2 by Materials Project

CePt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All Ce–Pt bond lengths are 3.27 Å. Pt2- is bonded to four equivalent Ce4+ and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PtCe4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeSiPt by Materials Project

CePtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Pt and six equivalent Si atoms to form a mixture of face and edge-sharing CeSi6Pt6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.19 Å) Ce–Pt bond lengths. There are four shorter (3.17 Å) and two longer (3.23 Å) Ce–Si bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.18 Å) and four longer (3.19 Å) Pt–Ce bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the fourth Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.18 Å) and four longer (3.19 Å) Pt–Ce bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Pt atoms.

36 MATERIALS SCIENCE↗