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DOE OSTI2020

Materials Data on CrPt3 by Materials Project

Pt3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr6+ is bonded to twelve equivalent Pt2- atoms to form CrPt12 cuboctahedra that share corners with twelve equivalent CrPt12 cuboctahedra, edges with twenty-four equivalent PtCr4Pt8 cuboctahedra, faces with six equivalent CrPt12 cuboctahedra, and faces with twelve equivalent PtCr4Pt8 cuboctahedra. All Cr–Pt bond lengths are 2.77 Å. Pt2- is bonded to four equivalent Cr6+ and eight equivalent Pt2- atoms to form distorted PtCr4Pt8 cuboctahedra that share corners with twelve equivalent PtCr4Pt8 cuboctahedra, edges with eight equivalent CrPt12 cuboctahedra, edges with sixteen equivalent PtCr4Pt8 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with fourteen equivalent PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr3Pt by Materials Project

Cr3Pt crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Pt atoms. Both Cr–Cr bond lengths are 2.34 Å. All Cr–Pt bond lengths are 2.61 Å. Pt is bonded to twelve equivalent Cr atoms to form a mixture of face and edge-sharing PtCr12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrPt4 by Materials Project

CrPt4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.50- atoms. All Cr–Pt bond lengths are 2.61 Å. There are two inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt+0.50- atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form a mixture of corner, edge, and face-sharing PtPt12 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.86 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr3Pt by Materials Project

Cr3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to eight Cr and four equivalent Pt atoms. There are a spread of Cr–Cr bond distances ranging from 2.43–2.93 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Cr–Pt bond lengths. In the second Cr site, Cr is bonded in a 12-coordinate geometry to eight Cr and four equivalent Pt atoms. Both Cr–Cr bond lengths are 2.49 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Cr–Pt bond lengths. Pt is bonded to twelve Cr atoms to form a mixture of corner and face-sharing PtCr12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrPt by Materials Project

PtCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Cr2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtCr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Cr2+ and ten equivalent Pt2- atoms to form distorted PtCr6Pt10 cuboctahedra that share corners with twelve PtCr6Pt6 cuboctahedra, edges with sixteen PtCr6Pt6 cuboctahedra, and faces with sixteen equivalent PtCr6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.41 Å.

36 MATERIALS SCIENCE↗