DOI: 10.17188/1727679
title: Materials Data on Er4LuNi10(B2C)5 by Materials Project

description: LuEr4Ni10(B2C)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Lu–C bond lengths are 2.46 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a square co-planar geometry to four C4- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Er–C bond lengths. There are five inequivalent Ni+1.70+ sites. In the first Ni+1.70+ site, Ni+1.70+ is bonded to four B+1.20- atoms to form NiB4 tetrahedra that share corners with four CEr4B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. In the second Ni+1.70+ site, Ni+1.70+ is bonded to four B+1.20- atoms to form NiB4 tetrahedra that share corners with four CEr4B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Ni–B bond lengths are 2.08 Å. In the third Ni+1.70+ site, Ni+1.70+ is bonded to four B+1.20- atoms to form NiB4 tetrahedra that share corners with four CEr4B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Ni–B bond lengths are 2.08 Å. In the fourth Ni+1.70+ site, Ni+1.70+ is bonded to four B+1.20- atoms to form NiB4 tetrahedra that share corners with four CEr4B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. In the fifth Ni+1.70+ site, Ni+1.70+ is bonded to four B+1.20- atoms to form NiB4 tetrahedra that share corners with four CEr4B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. There are five inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to four Ni+1.70+ and one C4- atom. The B–C bond length is 1.48 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to four Ni+1.70+ and one C4- atom. The B–C bond length is 1.48 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to four Ni+1.70+ and one C4- atom. The B–C bond length is 1.48 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to four Ni+1.70+ and one C4- atom. The B–C bond length is 1.48 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to four Ni+1.70+ and one C4- atom. The B–C bond length is 1.48 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four Er3+ and two B+1.20- atoms to form distorted CEr4B2 octahedra that share corners with four CEr2Lu2B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four CEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to two equivalent Lu3+, two equivalent Er3+, and two B+1.20- atoms to form distorted CEr2Lu2B2 octahedra that share corners with four CEr4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four CEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to four equivalent Er3+ and two equivalent B+1.20- atoms to form distorted CEr4B2 octahedra that share corners with four equivalent CEr4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four CEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.