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

Title: Materials Data on Nd2Fe20Si2C by Materials Project

Abstract

Nd2Fe20Si2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a distorted single-bond geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.10–3.48 Å. The Nd–C bond length is 2.65 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.69 Å. The Fe–Si bond length is 2.41 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with three FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, an edgeedge with one FeNd2Fe10 cuboctahedra, an edgeedge with one CNd2Fe4 octahedra, and faces with three FeNd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–71°. There are amore » spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. The Fe–Si bond length is 2.40 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. The Fe–Si bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.41 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. The Fe–Fe bond length is 2.67 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd, ten Fe, and two Si atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.66 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four FeNd2Fe10 cuboctahedra, faces with four FeNd2Fe10 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. In the eleventh Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent CNd2Fe4 octahedra, and faces with four FeNd2Fe10 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, edges with four FeNd2Fe10 cuboctahedra, and faces with two equivalent FeNd2Fe10 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1220593
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; Nd2Fe20Si2C; C-Fe-Nd-Si
OSTI Identifier:
1652625
DOI:
https://doi.org/10.17188/1652625

Citation Formats

The Materials Project. Materials Data on Nd2Fe20Si2C by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652625.
The Materials Project. Materials Data on Nd2Fe20Si2C by Materials Project. United States. doi:https://doi.org/10.17188/1652625
The Materials Project. 2019. "Materials Data on Nd2Fe20Si2C by Materials Project". United States. doi:https://doi.org/10.17188/1652625. https://www.osti.gov/servlets/purl/1652625. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652625,
title = {Materials Data on Nd2Fe20Si2C by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Fe20Si2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a distorted single-bond geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.10–3.48 Å. The Nd–C bond length is 2.65 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.69 Å. The Fe–Si bond length is 2.41 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with three FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, an edgeedge with one FeNd2Fe10 cuboctahedra, an edgeedge with one CNd2Fe4 octahedra, and faces with three FeNd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–71°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. The Fe–Si bond length is 2.40 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. The Fe–Si bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.41 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. The Fe–Fe bond length is 2.67 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd, ten Fe, and two Si atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.66 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four FeNd2Fe10 cuboctahedra, faces with four FeNd2Fe10 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. In the eleventh Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent CNd2Fe4 octahedra, and faces with four FeNd2Fe10 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, edges with four FeNd2Fe10 cuboctahedra, and faces with two equivalent FeNd2Fe10 cuboctahedra.},
doi = {10.17188/1652625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}