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Title: Materials Data on Y2FeC4 by Materials Project

Abstract

Y2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.69 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CY5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.92 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Y3+ and one C2- atom to form distorted CY5C octahedra that share corners with six equivalent CY5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CY5C octahedra. The corner-sharing octahedra tilt angles range from 8–54°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Fe2+, and one C2- atom.

Publication Date:
Other Number(s):
mp-1103537
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; Y2FeC4; C-Fe-Y
OSTI Identifier:
1685689
DOI:
https://doi.org/10.17188/1685689

Citation Formats

The Materials Project. Materials Data on Y2FeC4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1685689.
The Materials Project. Materials Data on Y2FeC4 by Materials Project. United States. doi:https://doi.org/10.17188/1685689
The Materials Project. 2018. "Materials Data on Y2FeC4 by Materials Project". United States. doi:https://doi.org/10.17188/1685689. https://www.osti.gov/servlets/purl/1685689. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1685689,
title = {Materials Data on Y2FeC4 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.69 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CY5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.92 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Y3+ and one C2- atom to form distorted CY5C octahedra that share corners with six equivalent CY5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CY5C octahedra. The corner-sharing octahedra tilt angles range from 8–54°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Fe2+, and one C2- atom.},
doi = {10.17188/1685689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}