Y3Ni4B4C3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to five equivalent C(1) atoms to form a mixture of edge and corner-sharing YC5 square pyramids. In the second Y site, Y(2) is bonded in a square co-planar geometry to four equivalent C(2) atoms. Ni(1) is bonded to two equivalent B(1) and two equivalent B(2) atoms to form distorted NiB4 tetrahedra that share corners with two equivalent C(2)Y4B2 octahedra, corners with two equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(2) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to five equivalent Y(1) and one B(1) atom to form distorted CY5B octahedra that share corners with four equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Y5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C site, C(2) is bonded to four equivalent Y(2) and two equivalent B(2) atoms to form distorted CY4B2 octahedra that share corners with four equivalent C(2)Y4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(2)Y4B2 octahedra. The corner-sharing octahedra are not tilted.
Y3Ni4B4C3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to five equivalent C(1) atoms to form a mixture of edge and corner-sharing YC5 square pyramids. There is one shorter (2.43 Å) and four longer (2.53 Å) Y(1)-C(1) bond lengths. In the second Y site, Y(2) is bonded in a square co-planar geometry to four equivalent C(2) atoms. All Y(2)-C(2) bond lengths are 2.53 Å. Ni(1) is bonded to two equivalent B(1) and two equivalent B(2) atoms to form distorted NiB4 tetrahedra that share corners with two equivalent C(2)Y4B2 octahedra, corners with two equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-59°. Both Ni(1)-B(1) bond lengths are 2.10 Å. Both Ni(1)-B(2) bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. The B(1)-C(1) bond length is 1.50 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(2) atom. The B(2)-C(2) bond length is 1.50 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to five equivalent Y(1) and one B(1) atom to form distorted CY5B octahedra that share corners with four equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Y5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C site, C(2) is bonded to four equivalent Y(2) and two equivalent B(2) atoms to form distorted CY4B2 octahedra that share corners with four equivalent C(2)Y4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(2)Y4B2 octahedra. The corner-sharing octahedra are not tilted.