Materials Data on Er12(OsC3)5 by Materials Project
Er12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.47 Å) and two longer (2.51 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to five C+1.87- atoms to form distorted ErC5 square pyramids that share a cornercorner with one CEr4OsC octahedra, corners with three equivalent ErC5 square pyramids, a cornercorner with one CEr4C trigonal bipyramid, and an edgeedge with one ErC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Er–C bond distances ranging from 2.35–2.52 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Er–C bond distances ranging from 2.53–2.85 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.87 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to four Er3+, one Os+1.60-, and one C+1.87- atom to form distorted CEr4OsC octahedra that share corners with six CEr4OsC octahedra, corners with two equivalent ErC5 square pyramids, corners with four equivalent CEr4C trigonal bipyramids, edges with six CEr5Os octahedra, and an edgeedge with one CEr4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–73°. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Er3+ and two equivalent Os+1.60- atoms to form CEr4Os2 octahedra that share corners with four equivalent CEr4Os2 octahedra, edges with six CEr4OsC octahedra, and an edgeedge with one CEr4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–34°. In the third C+1.87- site, C+1.87- is bonded to four Er3+ and one C+1.87- atom to form distorted CEr4C trigonal bipyramids that share corners with eight CEr4OsC octahedra, corners with two equivalent ErC5 square pyramids, corners with two equivalent CEr4C trigonal bipyramids, and edges with six CEr4OsC octahedra. The corner-sharing octahedra tilt angles range from 8–87°. In the fourth C+1.87- site, C+1.87- is bonded to five Er3+ and one Os+1.60- atom to form CEr5Os octahedra that share corners with seven CEr4OsC octahedra, corners with two equivalent CEr4C trigonal bipyramids, edges with seven CEr4OsC octahedra, and edges with two equivalent CEr4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–73°.
- 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:
- 1731446
- Report Number(s):
- mp-1213108
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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