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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2V3Cu by Materials Project

Ta2V3Cu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Cu atoms. There are three shorter (3.02 Å) and one longer (3.20 Å) Ta–Ta bond lengths. There are three shorter (2.93 Å) and six longer (2.95 Å) Ta–V bond lengths. All Ta–Cu bond lengths are 2.90 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Cu atoms to form distorted VTa6V4Cu2 cuboctahedra that share corners with four equivalent CuTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Cu2 cuboctahedra, edges with six equivalent VTa6V4Cu2 cuboctahedra, faces with six equivalent CuTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Cu2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.58 Å) V–V bond lengths. Both V–Cu bond lengths are 2.57 Å. Cu is bonded to six equivalent Ta and six equivalent V atoms to form CuTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Cu2 cuboctahedra, edges with six equivalent CuTa6V6 cuboctahedra, faces with two equivalent CuTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVCu by Materials Project

TaVCu crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, six equivalent V, and six equivalent Cu atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Ta–Ta bond lengths. There are two shorter (2.93 Å) and four longer (2.95 Å) Ta–V bond lengths. There are four shorter (2.84 Å) and two longer (3.01 Å) Ta–Cu bond lengths. V is bonded to six equivalent Ta, two equivalent V, and four equivalent Cu atoms to form distorted VTa6V2Cu4 cuboctahedra that share corners with eight equivalent CuTa6V4Cu2 cuboctahedra, corners with ten equivalent VTa6V2Cu4 cuboctahedra, edges with six equivalent VTa6V2Cu4 cuboctahedra, faces with six equivalent VTa6V2Cu4 cuboctahedra, and faces with twelve equivalent CuTa6V4Cu2 cuboctahedra. Both V–V bond lengths are 2.40 Å. All V–Cu bond lengths are 2.51 Å. Cu is bonded to six equivalent Ta, four equivalent V, and two equivalent Cu atoms to form CuTa6V4Cu2 cuboctahedra that share corners with eight equivalent VTa6V2Cu4 cuboctahedra, corners with ten equivalent CuTa6V4Cu2 cuboctahedra, edges with six equivalent CuTa6V4Cu2 cuboctahedra, faces with six equivalent CuTa6V4Cu2 cuboctahedra, and faces with twelve equivalent VTa6V2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗