Materials Data on TbY2Ni6(B2C)3 by Materials Project

TbY2Ni6(B2C)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.51 Å. Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.51 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four B1- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent B1- atoms to form NiB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to four equivalent Ni+1.50+ and one C4- atom. The B–C bond length is 1.50 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to four equivalent Ni+1.50+ and one C4- atom. The B–C bond length is 1.50 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent B1- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Y3+ and two equivalent B1- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.