Materials Data on Er4LuNi10(B2C)5 by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1727679
- Report Number(s):
- mp-1225907
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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