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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrIr3 by Materials Project

Ir3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Ir atoms to form CrIr12 cuboctahedra that share corners with twelve equivalent CrIr12 cuboctahedra, edges with twenty-four equivalent IrCr4Ir8 cuboctahedra, faces with six equivalent CrIr12 cuboctahedra, and faces with twelve equivalent IrCr4Ir8 cuboctahedra. All Cr–Ir bond lengths are 2.70 Å. Ir is bonded to four equivalent Cr and eight equivalent Ir atoms to form distorted IrCr4Ir8 cuboctahedra that share corners with twelve equivalent IrCr4Ir8 cuboctahedra, edges with eight equivalent CrIr12 cuboctahedra, edges with sixteen equivalent IrCr4Ir8 cuboctahedra, faces with four equivalent CrIr12 cuboctahedra, and faces with fourteen equivalent IrCr4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ir by Materials Project

Cr3Ir 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 Ir atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Ir bond lengths are 2.60 Å. Ir is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing IrCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrIr3 by Materials Project

Ir3Cr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Ir atoms to form CrIr12 cuboctahedra that share corners with six equivalent CrIr12 cuboctahedra, corners with twelve equivalent IrCr4Ir8 cuboctahedra, edges with eighteen equivalent IrCr4Ir8 cuboctahedra, faces with eight equivalent CrIr12 cuboctahedra, and faces with twelve equivalent IrCr4Ir8 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.72 Å) Cr–Ir bond lengths. Ir is bonded to four equivalent Cr and eight equivalent Ir atoms to form distorted IrCr4Ir8 cuboctahedra that share corners with four equivalent CrIr12 cuboctahedra, corners with fourteen equivalent IrCr4Ir8 cuboctahedra, edges with six equivalent CrIr12 cuboctahedra, edges with twelve equivalent IrCr4Ir8 cuboctahedra, faces with four equivalent CrIr12 cuboctahedra, and faces with sixteen equivalent IrCr4Ir8 cuboctahedra. There are six shorter (2.68 Å) and two longer (2.76 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrIr by Materials Project

IrCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr is bonded to six equivalent Ir atoms to form a mixture of distorted edge, face, and corner-sharing CrIr6 cuboctahedra. All Cr–Ir bond lengths are 2.62 Å. Ir is bonded to six equivalent Cr atoms to form a mixture of distorted edge, face, and corner-sharing IrCr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrIr3 by Materials Project

Ir3Cr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Ir atoms to form distorted CrIr6 cuboctahedra that share corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, and edges with six equivalent IrIr12 cuboctahedra. All Cr–Ir bond lengths are 2.60 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form a mixture of distorted corner and edge-sharing IrCr3Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.80 Å. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with six equivalent CrIr6 cuboctahedra, corners with eighteen IrCr3Ir3 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, edges with eighteen IrCr3Ir3 cuboctahedra, and faces with six equivalent IrIr12 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form distorted IrCr3Ir3 cuboctahedra that share corners with fourteen IrCr3Ir3 cuboctahedra, edges with twenty IrCr3Ir3 cuboctahedra, and faces with two equivalent IrIr16 cuboctahedra. All Ir–Cr bond lengths are 2.60 Å. All Ir–Ir bond lengths are 2.80 Å. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent CrIr6 cuboctahedra, corners with twenty-two IrCr3Ir3 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, edges with twenty-six IrCr3Ir3 cuboctahedra, and faces with twenty IrCr3Ir3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.71–5.41 Å. In the fifth Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form distorted IrCr3Ir3 cuboctahedra that share corners with fourteen IrCr3Ir3 cuboctahedra, edges with twenty IrCr3Ir3 cuboctahedra, and faces with two equivalent IrIr16 cuboctahedra. All Ir–Cr bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗