DOI: 10.17188/1676912
title: Materials Data on TbEr4Ni10(B2C)5 by Materials Project

description: Er4TbNi10(B2C)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first 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 (2.50 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded in a square co-planar geometry to four C4- atoms. All Er–C bond lengths are 2.50 Å. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.52 Å. 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 equivalent CTb2Er2B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.09 Å) and one longer (2.10 Å) Ni–B bond lengths. 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 CTb2Er2B2 octahedra, corners with four NiB4 tetrahedra, and edges with four NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.09 Å) and two longer (2.10 Å) Ni–B bond lengths. 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°. There are three shorter (2.09 Å) and one longer (2.10 Å) Ni–B bond lengths. 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 octahedra tilt angles range from 57–58°. All Ni–B bond lengths are 2.09 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 CTb2Er2B2 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 2.09 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 1.50 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 1.50 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 1.50 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 1.50 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 1.50 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Er3+, two equivalent Tb3+, and two B+1.20- atoms to form distorted CTb2Er2B2 octahedra that share corners with four CTb2Er2B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four CTb2Er2B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four Er3+ and two B+1.20- atoms to form distorted CEr4B2 octahedra that share corners with four CTb2Er2B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four CTb2Er2B2 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°.