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Title: Materials Data on Er4C7 by Materials Project

Abstract

Er4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Er–C bond distances ranging from 2.42–2.83 Å. In the second Er3+ site, Er3+ is bonded to seven C+1.71- atoms to form distorted ErC7 octahedra that share corners with two equivalent ErC7 octahedra, a cornercorner with one CEr4C trigonal bipyramid, and edges with five equivalent ErC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.47–2.98 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Er3+ and one C+1.71- atom. The C–C bond length is 1.33 Å. In the second C+1.71- site, C+1.71- is bonded to four Er3+ and one C+1.71- atom to form distorted CEr4C trigonal bipyramids that share a cornercorner with one ErC7 octahedra, a cornercorner with one CEr6 octahedra, corners with six equivalent CEr4C trigonal bipyramids, and edges with two equivalent CEr6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å.more » In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Er3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with two equivalent CEr4C trigonal bipyramids, edges with two equivalent CEr6 octahedra, and edges with four equivalent CEr4C trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1212833
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Er4C7; C-Er
OSTI Identifier:
1684462
DOI:
https://doi.org/10.17188/1684462

Citation Formats

The Materials Project. Materials Data on Er4C7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684462.
The Materials Project. Materials Data on Er4C7 by Materials Project. United States. doi:https://doi.org/10.17188/1684462
The Materials Project. 2020. "Materials Data on Er4C7 by Materials Project". United States. doi:https://doi.org/10.17188/1684462. https://www.osti.gov/servlets/purl/1684462. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684462,
title = {Materials Data on Er4C7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Er–C bond distances ranging from 2.42–2.83 Å. In the second Er3+ site, Er3+ is bonded to seven C+1.71- atoms to form distorted ErC7 octahedra that share corners with two equivalent ErC7 octahedra, a cornercorner with one CEr4C trigonal bipyramid, and edges with five equivalent ErC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.47–2.98 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Er3+ and one C+1.71- atom. The C–C bond length is 1.33 Å. In the second C+1.71- site, C+1.71- is bonded to four Er3+ and one C+1.71- atom to form distorted CEr4C trigonal bipyramids that share a cornercorner with one ErC7 octahedra, a cornercorner with one CEr6 octahedra, corners with six equivalent CEr4C trigonal bipyramids, and edges with two equivalent CEr6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Er3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with two equivalent CEr4C trigonal bipyramids, edges with two equivalent CEr6 octahedra, and edges with four equivalent CEr4C trigonal bipyramids.},
doi = {10.17188/1684462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}