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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tc3Ir by Materials Project

Tc3Ir is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Ir4+ atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent IrTc12 cuboctahedra, corners with fourteen TcTc8Ir4 cuboctahedra, edges with six equivalent IrTc12 cuboctahedra, edges with twelve TcTc8Ir4 cuboctahedra, faces with four equivalent IrTc12 cuboctahedra, and faces with sixteen TcTc8Ir4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.68–2.85 Å. There are two shorter (2.73 Å) and two longer (2.77 Å) Tc–Ir bond lengths. In the second Tc+1.33- site, Tc+1.33- is bonded to eight equivalent Tc+1.33- and four equivalent Ir4+ atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent IrTc12 cuboctahedra, corners with fourteen TcTc8Ir4 cuboctahedra, edges with six equivalent IrTc12 cuboctahedra, edges with twelve equivalent TcTc8Ir4 cuboctahedra, faces with four equivalent IrTc12 cuboctahedra, and faces with sixteen TcTc8Ir4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.77 Å) Tc–Ir bond lengths. Ir4+ is bonded to twelve Tc+1.33- atoms to form IrTc12 cuboctahedra that share corners with six equivalent IrTc12 cuboctahedra, corners with twelve equivalent TcTc8Ir4 cuboctahedra, edges with eighteen TcTc8Ir4 cuboctahedra, faces with eight equivalent IrTc12 cuboctahedra, and faces with twelve TcTc8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcIr3 by Materials Project

TcIr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc is bonded to twelve equivalent Ir atoms to form TcIr12 cuboctahedra that share corners with six equivalent TcIr12 cuboctahedra, corners with twelve equivalent IrTc4Ir8 cuboctahedra, edges with eighteen equivalent IrTc4Ir8 cuboctahedra, faces with eight equivalent TcIr12 cuboctahedra, and faces with twelve equivalent IrTc4Ir8 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.76 Å) Tc–Ir bond lengths. Ir is bonded to four equivalent Tc and eight equivalent Ir atoms to form distorted IrTc4Ir8 cuboctahedra that share corners with four equivalent TcIr12 cuboctahedra, corners with fourteen equivalent IrTc4Ir8 cuboctahedra, edges with six equivalent TcIr12 cuboctahedra, edges with twelve equivalent IrTc4Ir8 cuboctahedra, faces with four equivalent TcIr12 cuboctahedra, and faces with sixteen equivalent IrTc4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.71–2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcIr by Materials Project

TcIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tc3- is bonded to six equivalent Tc3- and six equivalent Ir3+ atoms to form a mixture of distorted edge, face, and corner-sharing TcTc6Ir6 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Ir bond lengths are 2.71 Å. Ir3+ is bonded in a 6-coordinate geometry to six equivalent Tc3- atoms.

36 MATERIALS SCIENCE↗