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Title: Materials Data on SmTiFe5Co6 by Materials Project

Abstract

SmTiFe5Co6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to one Ti, ten Fe, and nine Co atoms. The Sm–Ti bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.05–3.23 Å. There are a spread of Sm–Co bond distances ranging from 2.94–3.06 Å. Ti is bonded in a 1-coordinate geometry to one Sm, four equivalent Fe, and nine Co atoms. All Ti–Fe bond lengths are 2.66 Å. There are a spread of Ti–Co bond distances ranging from 2.31–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, three Fe, and six Co atoms to form distorted FeSm2TiFe3Co6 cuboctahedra that share corners with twelve FeSm2TiFe3Co6 cuboctahedra, edges with five FeSm2Fe4Co6 cuboctahedra, and faces with eight FeSm2TiFe3Co6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.45 Å. There are a spread of Fe–Co bond distances ranging from 2.42–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm, four equivalent Fe, and six Co atoms to form distorted FeSm2Fe4Co6 cuboctahedra that share corners with eight equivalent FeSm2TiFe3Co6 cuboctahedra,more » edges with six FeSm2Fe4Co6 cuboctahedra, and faces with eight equivalent FeSm2TiFe3Co6 cuboctahedra. There are four shorter (2.56 Å) and two longer (2.73 Å) Fe–Co bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, five Fe, and four Co atoms. There are a spread of Co–Co bond distances ranging from 2.61–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.61 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, five Fe, and six Co atoms. There are one shorter (2.41 Å) and two longer (2.93 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Sm, one Ti, six Fe, and six Co atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219060
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; SmTiFe5Co6; Co-Fe-Sm-Ti
OSTI Identifier:
1692578
DOI:
https://doi.org/10.17188/1692578

Citation Formats

The Materials Project. Materials Data on SmTiFe5Co6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1692578.
The Materials Project. Materials Data on SmTiFe5Co6 by Materials Project. United States. doi:https://doi.org/10.17188/1692578
The Materials Project. 2019. "Materials Data on SmTiFe5Co6 by Materials Project". United States. doi:https://doi.org/10.17188/1692578. https://www.osti.gov/servlets/purl/1692578. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1692578,
title = {Materials Data on SmTiFe5Co6 by Materials Project},
author = {The Materials Project},
abstractNote = {SmTiFe5Co6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to one Ti, ten Fe, and nine Co atoms. The Sm–Ti bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.05–3.23 Å. There are a spread of Sm–Co bond distances ranging from 2.94–3.06 Å. Ti is bonded in a 1-coordinate geometry to one Sm, four equivalent Fe, and nine Co atoms. All Ti–Fe bond lengths are 2.66 Å. There are a spread of Ti–Co bond distances ranging from 2.31–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, three Fe, and six Co atoms to form distorted FeSm2TiFe3Co6 cuboctahedra that share corners with twelve FeSm2TiFe3Co6 cuboctahedra, edges with five FeSm2Fe4Co6 cuboctahedra, and faces with eight FeSm2TiFe3Co6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.45 Å. There are a spread of Fe–Co bond distances ranging from 2.42–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm, four equivalent Fe, and six Co atoms to form distorted FeSm2Fe4Co6 cuboctahedra that share corners with eight equivalent FeSm2TiFe3Co6 cuboctahedra, edges with six FeSm2Fe4Co6 cuboctahedra, and faces with eight equivalent FeSm2TiFe3Co6 cuboctahedra. There are four shorter (2.56 Å) and two longer (2.73 Å) Fe–Co bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, five Fe, and four Co atoms. There are a spread of Co–Co bond distances ranging from 2.61–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.61 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, five Fe, and six Co atoms. There are one shorter (2.41 Å) and two longer (2.93 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Sm, one Ti, six Fe, and six Co atoms.},
doi = {10.17188/1692578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}