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Title: Materials Data on La2Fe14C by Materials Project

Abstract

La2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent La and sixteen Fe atoms. Both La–La bond lengths are 3.69 Å. There are a spread of La–Fe bond distances ranging from 3.03–3.25 Å. In the second La site, La is bonded in a 1-coordinate geometry to three La, sixteen Fe, and one C atom. The La–La bond length is 3.53 Å. There are a spread of La–Fe bond distances ranging from 3.04–3.39 Å. The La–C bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.82 Å. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two La, seven Fe, and one Cmore » atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. The Fe–C bond length is 2.03 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent La, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. In the fifth Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the sixth Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of face and corner-sharing FeLa4Fe8 cuboctahedra. C is bonded in a 6-coordinate geometry to one La and six Fe atoms.« less

Publication Date:
Other Number(s):
mp-14127
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; La2Fe14C; C-Fe-La
OSTI Identifier:
1190177
DOI:
https://doi.org/10.17188/1190177

Citation Formats

The Materials Project. Materials Data on La2Fe14C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190177.
The Materials Project. Materials Data on La2Fe14C by Materials Project. United States. doi:https://doi.org/10.17188/1190177
The Materials Project. 2020. "Materials Data on La2Fe14C by Materials Project". United States. doi:https://doi.org/10.17188/1190177. https://www.osti.gov/servlets/purl/1190177. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1190177,
title = {Materials Data on La2Fe14C by Materials Project},
author = {The Materials Project},
abstractNote = {La2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent La and sixteen Fe atoms. Both La–La bond lengths are 3.69 Å. There are a spread of La–Fe bond distances ranging from 3.03–3.25 Å. In the second La site, La is bonded in a 1-coordinate geometry to three La, sixteen Fe, and one C atom. The La–La bond length is 3.53 Å. There are a spread of La–Fe bond distances ranging from 3.04–3.39 Å. The La–C bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.82 Å. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two La, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. The Fe–C bond length is 2.03 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent La, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. In the fifth Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the sixth Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of face and corner-sharing FeLa4Fe8 cuboctahedra. C is bonded in a 6-coordinate geometry to one La and six Fe atoms.},
doi = {10.17188/1190177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}