Zr2VNi3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent V(1), and nine equivalent Ni(1) atoms. V(1) is bonded to six equivalent Zr(1) and six equivalent Ni(1) atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent V(1)Zr6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra. Ni(1) is bonded to six equivalent Zr(1), two equivalent V(1), and four equivalent Ni(1) atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent V(1)Zr6Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6V2Ni4 cuboctahedra, faces with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra.
Zr2VNi3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent V(1), and nine equivalent Ni(1) atoms. There are three shorter (3.04 Å) and one longer (3.11 Å) Zr(1)-Zr(1) bond length. All Zr(1)-V(1) bond lengths are 2.94 Å. There are three shorter (2.84 Å) and six longer (2.96 Å) Zr(1)-Ni(1) bond lengths. V(1) is bonded to six equivalent Zr(1) and six equivalent Ni(1) atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent V(1)Zr6Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra. All V(1)-Ni(1) bond lengths are 2.47 Å. Ni(1) is bonded to six equivalent Zr(1), two equivalent V(1), and four equivalent Ni(1) atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent V(1)Zr6Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr6V2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6V2Ni4 cuboctahedra, faces with six equivalent V(1)Zr6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr6V2Ni4 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.51 Å.