U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Er3C4 by Materials Project
Abstract
Er3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share corners with two equivalent ErC6 octahedra, corners with four equivalent ErC7 pentagonal bipyramids, and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.58 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share a cornercorner with one ErC6 octahedra and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.32–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven C+2.25- atoms to form distorted ErC7 pentagonal bipyramids that share a cornercorner with one ErC6 octahedra, corners with two equivalent ErC7 pentagonal bipyramids, edges with three ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.47–2.73more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203719
- 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; Er3C4; C-Er
- OSTI Identifier:
- 1663527
- DOI:
- https://doi.org/10.17188/1663527
Citation Formats
The Materials Project. Materials Data on Er3C4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663527.
The Materials Project. Materials Data on Er3C4 by Materials Project. United States. doi:https://doi.org/10.17188/1663527
The Materials Project. 2020.
"Materials Data on Er3C4 by Materials Project". United States. doi:https://doi.org/10.17188/1663527. https://www.osti.gov/servlets/purl/1663527. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1663527,
title = {Materials Data on Er3C4 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share corners with two equivalent ErC6 octahedra, corners with four equivalent ErC7 pentagonal bipyramids, and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.58 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share a cornercorner with one ErC6 octahedra and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.32–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven C+2.25- atoms to form distorted ErC7 pentagonal bipyramids that share a cornercorner with one ErC6 octahedra, corners with two equivalent ErC7 pentagonal bipyramids, edges with three ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.47–2.73 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Er–C bond distances ranging from 2.32–2.82 Å. There are nine inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Er bond lengths are 2.32 Å. In the third C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Er bond lengths are 2.32 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Er bond distances ranging from 2.32–2.61 Å. In the sixth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Er bond distances ranging from 2.32–2.61 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Er3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°. The C–C bond length is 1.35 Å. In the eighth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Er3+ and two equivalent C+2.25- atoms. In the ninth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Er3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.},
doi = {10.17188/1663527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}