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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaIr3 by Materials Project

Ir3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Ir atoms to form TaIr12 cuboctahedra that share corners with twelve equivalent TaIr12 cuboctahedra, edges with twenty-four equivalent IrTa4Ir8 cuboctahedra, faces with six equivalent TaIr12 cuboctahedra, and faces with twelve equivalent IrTa4Ir8 cuboctahedra. All Ta–Ir bond lengths are 2.78 Å. Ir is bonded to four equivalent Ta and eight equivalent Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with twelve equivalent IrTa4Ir8 cuboctahedra, edges with eight equivalent TaIr12 cuboctahedra, edges with sixteen equivalent IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with fourteen equivalent IrTa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaIr by Materials Project

IrTa is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.79–2.87 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.77–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaIr3 by Materials Project

Ir3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Ir atoms to form TaIr12 cuboctahedra that share corners with six equivalent TaIr12 cuboctahedra, corners with twelve IrTa4Ir8 cuboctahedra, edges with eighteen IrTa4Ir8 cuboctahedra, faces with eight equivalent TaIr12 cuboctahedra, and faces with twelve IrTa4Ir8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.79 Å) Ta–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ta and eight Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with four equivalent TaIr12 cuboctahedra, corners with fourteen IrTa4Ir8 cuboctahedra, edges with six equivalent TaIr12 cuboctahedra, edges with twelve IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with sixteen IrTa4Ir8 cuboctahedra. There are six shorter (2.75 Å) and two longer (2.84 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ta and eight equivalent Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with four equivalent TaIr12 cuboctahedra, corners with fourteen IrTa4Ir8 cuboctahedra, edges with six equivalent TaIr12 cuboctahedra, edges with twelve equivalent IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with sixteen IrTa4Ir8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ir by Materials Project

Ta3Ir is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Ir atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4Ir4 tetrahedra. All Ta–Ta bond lengths are 2.81 Å. All Ta–Ir bond lengths are 2.81 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ir atoms. All Ta–Ir bond lengths are 3.24 Å. Ir is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

36 MATERIALS SCIENCE↗