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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tc3Pd by Materials Project

Tc3Pd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to eight Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.91 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the third Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. Pd2+ is bonded to twelve Tc+0.67- atoms to form PdTc12 cuboctahedra that share corners with six equivalent PdTc12 cuboctahedra, corners with twelve TcTc8Pd4 cuboctahedra, edges with eighteen TcTc8Pd4 cuboctahedra, faces with eight equivalent PdTc12 cuboctahedra, and faces with twelve TcTc8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Pd by Materials Project

Tc3Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.75 Å) Tc–Tc bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with eighteen equivalent TcTc9Pd3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.75 Å. All Tc–Pd bond lengths are 2.79 Å. Pd2+ is bonded in a 12-coordinate geometry to six equivalent Tc+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Pd by Materials Project

Tc3Pd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing TcTc9Pd3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. All Tc–Pd bond lengths are 2.81 Å. In the second Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form TcTc12 cuboctahedra that share corners with six equivalent TcTc12 cuboctahedra, edges with eighteen TcTc9Pd3 cuboctahedra, and faces with eighteen TcTc9Pd3 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the third Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing TcTc9Pd3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. All Tc–Pd bond lengths are 2.81 Å. In the fourth Tc+0.67- site, Tc+0.67- is bonded to sixteen Tc+0.67- atoms to form a mixture of edge, face, and corner-sharing TcTc16 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.72–5.48 Å. In the fifth Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with seventeen TcTc9Pd3 cuboctahedra, edges with sixteen TcTc9Pd3 cuboctahedra, and faces with fifteen TcTc16 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. All Tc–Pd bond lengths are 2.81 Å. In the sixth Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form TcTc12 cuboctahedra that share corners with eleven TcTc13Pd3 cuboctahedra, edges with sixteen TcTc9Pd3 cuboctahedra, and faces with twenty-one TcTc13Pd3 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. In the seventh Tc+0.67- site, Tc+0.67- is bonded to thirteen Tc+0.67- and three equivalent Pd2+ atoms to form TcTc13Pd3 cuboctahedra that share corners with seventeen TcTc9Pd3 cuboctahedra, edges with twenty TcTc9Pd3 cuboctahedra, and faces with twenty-five TcTc13Pd3 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.74–5.48 Å. All Tc–Pd bond lengths are 2.81 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent Tc+0.67- atoms. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six Tc+0.67- atoms.

36 MATERIALS SCIENCE↗