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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReIr3 by Materials Project

ReIr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Ir atoms to form ReIr12 cuboctahedra that share corners with six equivalent ReIr12 cuboctahedra, corners with twelve equivalent IrRe4Ir8 cuboctahedra, edges with eighteen equivalent IrRe4Ir8 cuboctahedra, faces with eight equivalent ReIr12 cuboctahedra, and faces with twelve equivalent IrRe4Ir8 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Re–Ir bond lengths. Ir is bonded to four equivalent Re and eight equivalent Ir atoms to form distorted IrRe4Ir8 cuboctahedra that share corners with four equivalent ReIr12 cuboctahedra, corners with fourteen equivalent IrRe4Ir8 cuboctahedra, edges with six equivalent ReIr12 cuboctahedra, edges with twelve equivalent IrRe4Ir8 cuboctahedra, faces with four equivalent ReIr12 cuboctahedra, and faces with sixteen equivalent IrRe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Ir by Materials Project

Re3Ir is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.77 Å) Re–Re bond lengths. All Re–Ir bond lengths are 2.77 Å. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with four equivalent ReRe8Ir4 cuboctahedra, corners with eight equivalent IrRe12 cuboctahedra, edges with twenty-four ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve ReRe8Ir4 cuboctahedra. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve Re atoms to form IrRe12 cuboctahedra that share corners with four equivalent IrRe12 cuboctahedra, corners with eight equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReIr by Materials Project

ReIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form distorted ReRe6Ir6 cuboctahedra that share corners with eighteen equivalent ReRe6Ir6 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with twelve equivalent IrRe6Ir6 cuboctahedra, faces with eight equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe6Ir6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Ir bond lengths are 2.73 Å. Ir is bonded to six equivalent Re and six equivalent Ir atoms to form distorted IrRe6Ir6 cuboctahedra that share corners with eighteen equivalent IrRe6Ir6 cuboctahedra, edges with six equivalent IrRe6Ir6 cuboctahedra, edges with twelve equivalent ReRe6Ir6 cuboctahedra, faces with eight equivalent IrRe6Ir6 cuboctahedra, and faces with twelve equivalent ReRe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Ir by Materials Project

Re3Ir is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen equivalent ReRe8Ir4 cuboctahedra. All Re–Re bond lengths are 2.76 Å. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve equivalent Re atoms to form IrRe12 cuboctahedra that share corners with twelve equivalent IrRe12 cuboctahedra, edges with twenty-four equivalent ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve equivalent ReRe8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReIr3 by Materials Project

ReIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form ReRe6Ir6 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe3Ir9 cuboctahedra. All Re–Re bond lengths are 2.74 Å. All Re–Ir bond lengths are 2.72 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with twelve equivalent IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve IrRe3Ir9 cuboctahedra. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with eighteen IrRe3Ir9 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the third Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrRe3Ir9 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with sixteen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with thirty-four IrRe3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.74–5.49 Å. In the fifth Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗