Cr3Ta3N crystallizes in the cubic Fd-3m space group. Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1), four equivalent Cr(2), and two equivalent N(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Ta(1) and six equivalent Cr(2) atoms to form CrTa6Cr6 cuboctahedra that share corners with six equivalent Cr(2)Ta6Cr6 cuboctahedra, edges with six equivalent N(1)Ta6 octahedra, faces with six equivalent Cr(1)Ta6Cr6 cuboctahedra, and faces with eight equivalent Cr(2)Ta6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to six equivalent Ta(1), three equivalent Cr(1), and three equivalent Cr(2) atoms to form distorted CrTa6Cr6 cuboctahedra that share corners with three equivalent Cr(1)Ta6Cr6 cuboctahedra, corners with six equivalent Cr(2)Ta6Cr6 cuboctahedra, corners with three equivalent N(1)Ta6 octahedra, faces with four equivalent Cr(1)Ta6Cr6 cuboctahedra, faces with nine equivalent Cr(2)Ta6Cr6 cuboctahedra, and faces with three equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 43°. N(1) is bonded to six equivalent Ta(1) atoms to form NTa6 octahedra that share corners with six equivalent Cr(2)Ta6Cr6 cuboctahedra, corners with six equivalent N(1)Ta6 octahedra, edges with six equivalent Cr(1)Ta6Cr6 cuboctahedra, and faces with six equivalent Cr(2)Ta6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.
Cr3Ta3N crystallizes in the cubic Fd-3m space group. Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1), four equivalent Cr(2), and two equivalent N(1) atoms. Both Ta(1)-Cr(1) bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.91 Å) Ta(1)-Cr(2) bond lengths. Both Ta(1)-N(1) bond lengths are 2.17 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Ta(1) and six equivalent Cr(2) atoms to form CrTa6Cr6 cuboctahedra that share corners with six equivalent Cr(2)Ta6Cr6 cuboctahedra, edges with six equivalent N(1)Ta6 octahedra, faces with six equivalent Cr(1)Ta6Cr6 cuboctahedra, and faces with eight equivalent Cr(2)Ta6Cr6 cuboctahedra. All Cr(1)-Cr(2) bond lengths are 2.45 Å. In the second Cr site, Cr(2) is bonded to six equivalent Ta(1), three equivalent Cr(1), and three equivalent Cr(2) atoms to form distorted CrTa6Cr6 cuboctahedra that share corners with three equivalent Cr(1)Ta6Cr6 cuboctahedra, corners with six equivalent Cr(2)Ta6Cr6 cuboctahedra, corners with three equivalent N(1)Ta6 octahedra, faces with four equivalent Cr(1)Ta6Cr6 cuboctahedra, faces with nine equivalent Cr(2)Ta6Cr6 cuboctahedra, and faces with three equivalent N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr(2)-Cr(2) bond lengths are 2.55 Å. N(1) is bonded to six equivalent Ta(1) atoms to form NTa6 octahedra that share corners with six equivalent Cr(2)Ta6Cr6 cuboctahedra, corners with six equivalent N(1)Ta6 octahedra, edges with six equivalent Cr(1)Ta6Cr6 cuboctahedra, and faces with six equivalent Cr(2)Ta6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.