Materials Data on Y3Ni4B4C3 by Materials Project
Y3Ni4B4C3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C+3.67- atoms. All Y–C bond lengths are 2.54 Å. In the second Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.42 Å) and four longer (2.54 Å) Y–C bond lengths. In the third Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Y–C bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.10 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Ni–B bond lengths. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.50 Å. In the third B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the fourth B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C+3.67- site, C+3.67- is bonded to four equivalent Y3+ and two B+1.50- 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°. In the third C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°.