Materials Data on YNiBC by Materials Project
YNiBC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing YC5 square pyramids. There are one shorter (2.44 Å) and four longer (2.54 Å) Y–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Y3+ and one B3- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CY5B octahedra. The corner-sharing octahedral tilt angles are 2°.