Materials Data on Lu4Ni2C5 by Materials Project
Lu4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven C+3.20- atoms to form distorted LuC7 pentagonal bipyramids that share corners with two equivalent CLu5NiC pentagonal bipyramids, corners with five equivalent LuC7 pentagonal bipyramids, edges with four equivalent LuC6 octahedra, edges with two equivalent LuC7 pentagonal bipyramids, and faces with two equivalent LuC7 pentagonal bipyramids. There are a spread of Lu–C bond distances ranging from 2.30–2.56 Å. In the second Lu3+ site, Lu3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Lu–C bond lengths are 2.60 Å. In the third Lu3+ site, Lu3+ is bonded to six C+3.20- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Lu–C bond distances ranging from 2.51–2.59 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are two shorter (1.92 Å) and one longer (2.10 Å) Ni–C bond lengths. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Lu3+, one Ni2+, and one C+3.20- atom to form distorted CLu5NiC pentagonal bipyramids that share corners with two equivalent LuC7 pentagonal bipyramids, corners with five equivalent CLu5NiC pentagonal bipyramids, edges with four equivalent CLu6 octahedra, and edges with four equivalent CLu5NiC pentagonal bipyramids. The C–C bond length is 1.40 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Lu3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with four equivalent CLu6 octahedra, edges with four equivalent CLu6 octahedra, and edges with eight equivalent CLu5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.
- 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:
- 1707106
- Report Number(s):
- mp-1207163
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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