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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErNi2B2C by Materials Project

ErNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Er–C bond lengths are 2.48 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Er3+ and two equivalent B3- atoms to form distorted CEr4B2 octahedra that share corners with four equivalent CEr4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiBC by Materials Project

ErNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) Er–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr5B 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. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to five equivalent Er3+ and one B3- atom to form distorted CEr5B octahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CEr5B octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗