Ni6In2C crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(3), four equivalent In(1), and one C(1) atom. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent In(1) and two equivalent C(1) atoms. In the third Ni site, Ni(3) is bonded to four equivalent Ni(1), four equivalent Ni(3), and four equivalent In(1) atoms to form NiIn4Ni8 cuboctahedra that share corners with four equivalent Ni(3)In4Ni8 cuboctahedra, corners with four equivalent C(1)Ni6 octahedra, edges with eight equivalent In(1)Ni12 cuboctahedra, faces with four equivalent In(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(3)In4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. In(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form InNi12 cuboctahedra that share corners with twelve equivalent In(1)Ni12 cuboctahedra, edges with eight equivalent Ni(3)In4Ni8 cuboctahedra, faces with four equivalent Ni(3)In4Ni8 cuboctahedra, faces with six equivalent In(1)Ni12 cuboctahedra, and faces with four equivalent C(1)Ni6 octahedra. C(1) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form CNi6 octahedra that share corners with eight equivalent Ni(3)In4Ni8 cuboctahedra, corners with four equivalent C(1)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.
Ni6In2C crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(3), four equivalent In(1), and one C(1) atom. All Ni(1)-Ni(3) bond lengths are 2.67 Å. All Ni(1)-In(1) bond lengths are 2.71 Å. The Ni(1)-C(1) bond length is 1.90 Å. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent In(1) and two equivalent C(1) atoms. All Ni(2)-In(1) bond lengths are 2.74 Å. Both Ni(2)-C(1) bond lengths are 1.92 Å. In the third Ni site, Ni(3) is bonded to four equivalent Ni(1), four equivalent Ni(3), and four equivalent In(1) atoms to form NiIn4Ni8 cuboctahedra that share corners with four equivalent Ni(3)In4Ni8 cuboctahedra, corners with four equivalent C(1)Ni6 octahedra, edges with eight equivalent In(1)Ni12 cuboctahedra, faces with four equivalent In(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(3)In4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Ni(3)-Ni(3) bond lengths are 2.71 Å. All Ni(3)-In(1) bond lengths are 2.63 Å. In(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form InNi12 cuboctahedra that share corners with twelve equivalent In(1)Ni12 cuboctahedra, edges with eight equivalent Ni(3)In4Ni8 cuboctahedra, faces with four equivalent Ni(3)In4Ni8 cuboctahedra, faces with six equivalent In(1)Ni12 cuboctahedra, and faces with four equivalent C(1)Ni6 octahedra. C(1) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form CNi6 octahedra that share corners with eight equivalent Ni(3)In4Ni8 cuboctahedra, corners with four equivalent C(1)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.