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Title: Materials Data on Nd2Fe14C by Materials Project

Abstract

Nd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to ten Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 2.52–3.27 Å. The Nd–C bond length is 2.47 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.00–3.43 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Nd and eight Fe atoms to form FeNd4Fe8 cuboctahedra that share corners with four equivalent FeNd4Fe8 cuboctahedra and faces with two equivalent CNdFe4 square pyramids. There are four shorter (2.52 Å) and four longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Nd, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances rangingmore » from 2.35–2.95 Å. The Fe–C bond length is 1.95 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to one Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.17–2.70 Å. In the fifth Fe site, Fe is bonded in a 11-coordinate geometry to two Nd and twelve Fe atoms. The Fe–Fe bond length is 3.00 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to four Nd and four Fe atoms. C is bonded to one Nd and four equivalent Fe atoms to form distorted CNdFe4 square pyramids that share faces with two equivalent FeNd4Fe8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-568729
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; Nd2Fe14C; C-Fe-Nd
OSTI Identifier:
1274666
DOI:
10.17188/1274666

Citation Formats

The Materials Project. Materials Data on Nd2Fe14C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274666.
The Materials Project. Materials Data on Nd2Fe14C by Materials Project. United States. doi:10.17188/1274666.
The Materials Project. 2020. "Materials Data on Nd2Fe14C by Materials Project". United States. doi:10.17188/1274666. https://www.osti.gov/servlets/purl/1274666. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274666,
title = {Materials Data on Nd2Fe14C by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to ten Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 2.52–3.27 Å. The Nd–C bond length is 2.47 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.00–3.43 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Nd and eight Fe atoms to form FeNd4Fe8 cuboctahedra that share corners with four equivalent FeNd4Fe8 cuboctahedra and faces with two equivalent CNdFe4 square pyramids. There are four shorter (2.52 Å) and four longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Nd, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.35–2.95 Å. The Fe–C bond length is 1.95 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to one Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.17–2.70 Å. In the fifth Fe site, Fe is bonded in a 11-coordinate geometry to two Nd and twelve Fe atoms. The Fe–Fe bond length is 3.00 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to four Nd and four Fe atoms. C is bonded to one Nd and four equivalent Fe atoms to form distorted CNdFe4 square pyramids that share faces with two equivalent FeNd4Fe8 cuboctahedra.},
doi = {10.17188/1274666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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