U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y12(OsC3)5 by Materials Project
Abstract
Y12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.50 Å) and two longer (2.54 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to five C+1.87- atoms to form distorted YC5 square pyramids that share corners with three equivalent YC5 square pyramids, a cornercorner with one CY4C trigonal bipyramid, and an edgeedge with one YC5 square pyramid. There are a spread of Y–C bond distances ranging from 2.40–2.55 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Y–C bond distances ranging from 2.56–2.88 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 (1.88 Å) and two longer (2.02 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 themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207812
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Y12(OsC3)5; C-Os-Y
- OSTI Identifier:
- 1732355
- DOI:
- https://doi.org/10.17188/1732355
Citation Formats
The Materials Project. Materials Data on Y12(OsC3)5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1732355.
The Materials Project. Materials Data on Y12(OsC3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1732355
The Materials Project. 2019.
"Materials Data on Y12(OsC3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1732355. https://www.osti.gov/servlets/purl/1732355. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732355,
title = {Materials Data on Y12(OsC3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.50 Å) and two longer (2.54 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to five C+1.87- atoms to form distorted YC5 square pyramids that share corners with three equivalent YC5 square pyramids, a cornercorner with one CY4C trigonal bipyramid, and an edgeedge with one YC5 square pyramid. There are a spread of Y–C bond distances ranging from 2.40–2.55 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Y–C bond distances ranging from 2.56–2.88 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 (1.88 Å) and two longer (2.02 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 in a 6-coordinate geometry to four Y3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Y3+ and two equivalent Os+1.60- atoms to form CY4Os2 octahedra that share corners with four equivalent CY4Os2 octahedra, edges with four equivalent CY5Os octahedra, and an edgeedge with one CY4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–36°. In the third C+1.87- site, C+1.87- is bonded to four Y3+ and one C+1.87- atom to form distorted CY4C trigonal bipyramids that share corners with four equivalent CY5Os octahedra, corners with two equivalent YC5 square pyramids, corners with two equivalent CY4C trigonal bipyramids, and edges with five CY5Os octahedra. The corner-sharing octahedral tilt angles are 87°. In the fourth C+1.87- site, C+1.87- is bonded to five Y3+ and one Os+1.60- atom to form CY5Os octahedra that share corners with five equivalent CY5Os octahedra, corners with two equivalent CY4C trigonal bipyramids, edges with five CY5Os octahedra, and edges with two equivalent CY4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–47°.},
doi = {10.17188/1732355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}