Materials Data on Ta2MnV3 by Materials Project

Abstract

Ta2V3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Mn atoms. There are one shorter (3.02 Å) and three longer (3.07 Å) Ta–Ta bond lengths. There are three shorter (2.90 Å) and six longer (2.93 Å) Ta–V bond lengths. All Ta–Mn bond lengths are 2.95 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Mn atoms to form VTa6Mn2V4 cuboctahedra that share corners with four equivalent MnTa6V6 cuboctahedra, corners with fourteen equivalent VTa6Mn2V4 cuboctahedra, edges with six equivalent VTa6Mn2V4 cuboctahedra, faces with six equivalent MnTa6V6 cuboctahedra, and faces with twelve equivalent VTa6Mn2V4 cuboctahedra. All V–V bond lengths are 2.52 Å. Both V–Mn bond lengths are 2.48 Å. Mn is bonded to six equivalent Ta and six equivalent V atoms to form distorted MnTa6V6 cuboctahedra that share corners with six equivalent MnTa6V6 cuboctahedra, corners with twelve equivalent VTa6Mn2V4 cuboctahedra, edges with six equivalent MnTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6Mn2V4 cuboctahedra.