DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Er7Ru2C11 by Materials Project

Abstract

Er7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.55- atoms to form ErC6 octahedra that share corners with four CEr4RuC octahedra and edges with two equivalent ErC6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Er–C bond distances ranging from 2.42–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.45–2.57 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.34–2.72 Å. In the fourth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.98 Å) and two longer (2.68 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in amore » trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.93 Å) and two longer (2.15 Å) Ru–C bond lengths. There are seven inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded to four Er3+ and two equivalent Ru+3.50+ atoms to form CEr4Ru2 octahedra that share corners with six CEr4RuC octahedra and edges with two equivalent CEr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. In the second C+2.55- site, C+2.55- is bonded in a 7-coordinate geometry to six Er3+ and one C+2.55- atom. The C–C bond length is 1.33 Å. In the third C+2.55- site, C+2.55- is bonded to four equivalent Er3+, one Ru+3.50+, and one C+2.55- atom to form distorted CEr4RuC octahedra that share corners with two equivalent ErC6 octahedra, corners with six CEr4Ru2 octahedra, and edges with four CEr4RuC octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the fourth C+2.55- site, C+2.55- is bonded to five Er3+ and one C+2.55- atom to form a mixture of corner and edge-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 15–70°. The C–C bond length is 1.38 Å. In the fifth C+2.55- site, C+2.55- is bonded in a 5-coordinate geometry to four Er3+ and one C+2.55- atom. The C–C bond length is 1.30 Å. In the sixth C+2.55- site, C+2.55- is bonded in a 3-coordinate geometry to six Er3+, one Ru+3.50+, and one C+2.55- atom. In the seventh C+2.55- site, C+2.55- is bonded to four Er3+, one Ru+3.50+, and one C+2.55- atom to form CEr4RuC octahedra that share a cornercorner with one ErC6 octahedra, corners with seven CEr4Ru2 octahedra, and edges with three CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–74°.« less

Authors:
Publication Date:
Other Number(s):
mp-28833
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; Er7Ru2C11; C-Er-Ru
OSTI Identifier:
1202879
DOI:
https://doi.org/10.17188/1202879

Citation Formats

The Materials Project. Materials Data on Er7Ru2C11 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1202879.
The Materials Project. Materials Data on Er7Ru2C11 by Materials Project. United States. doi:https://doi.org/10.17188/1202879
The Materials Project. 2017. "Materials Data on Er7Ru2C11 by Materials Project". United States. doi:https://doi.org/10.17188/1202879. https://www.osti.gov/servlets/purl/1202879. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1202879,
title = {Materials Data on Er7Ru2C11 by Materials Project},
author = {The Materials Project},
abstractNote = {Er7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.55- atoms to form ErC6 octahedra that share corners with four CEr4RuC octahedra and edges with two equivalent ErC6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Er–C bond distances ranging from 2.42–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.45–2.57 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.34–2.72 Å. In the fourth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.98 Å) and two longer (2.68 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.93 Å) and two longer (2.15 Å) Ru–C bond lengths. There are seven inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded to four Er3+ and two equivalent Ru+3.50+ atoms to form CEr4Ru2 octahedra that share corners with six CEr4RuC octahedra and edges with two equivalent CEr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. In the second C+2.55- site, C+2.55- is bonded in a 7-coordinate geometry to six Er3+ and one C+2.55- atom. The C–C bond length is 1.33 Å. In the third C+2.55- site, C+2.55- is bonded to four equivalent Er3+, one Ru+3.50+, and one C+2.55- atom to form distorted CEr4RuC octahedra that share corners with two equivalent ErC6 octahedra, corners with six CEr4Ru2 octahedra, and edges with four CEr4RuC octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the fourth C+2.55- site, C+2.55- is bonded to five Er3+ and one C+2.55- atom to form a mixture of corner and edge-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 15–70°. The C–C bond length is 1.38 Å. In the fifth C+2.55- site, C+2.55- is bonded in a 5-coordinate geometry to four Er3+ and one C+2.55- atom. The C–C bond length is 1.30 Å. In the sixth C+2.55- site, C+2.55- is bonded in a 3-coordinate geometry to six Er3+, one Ru+3.50+, and one C+2.55- atom. In the seventh C+2.55- site, C+2.55- is bonded to four Er3+, one Ru+3.50+, and one C+2.55- atom to form CEr4RuC octahedra that share a cornercorner with one ErC6 octahedra, corners with seven CEr4Ru2 octahedra, and edges with three CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–74°.},
doi = {10.17188/1202879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}