Materials Data on Ta2V3Cu by Materials Project

Abstract

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.