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Title: Materials Data on SmTiFe11C by Materials Project

Abstract

SmTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 3.08–3.31 Å. Both Sm–C bond lengths are 2.45 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.47 Å) and two longer (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.49 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distancesmore » ranging from 2.45–2.72 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with ten equivalent FeSm2TiFe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm2TiFe9 cuboctahedra, faces with six equivalent FeSm2TiFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.99 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.« less

Publication Date:
Other Number(s):
mp-1219028
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; SmTiFe11C; C-Fe-Sm-Ti
OSTI Identifier:
1662513
DOI:
https://doi.org/10.17188/1662513

Citation Formats

The Materials Project. Materials Data on SmTiFe11C by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662513.
The Materials Project. Materials Data on SmTiFe11C by Materials Project. United States. doi:https://doi.org/10.17188/1662513
The Materials Project. 2019. "Materials Data on SmTiFe11C by Materials Project". United States. doi:https://doi.org/10.17188/1662513. https://www.osti.gov/servlets/purl/1662513. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662513,
title = {Materials Data on SmTiFe11C by Materials Project},
author = {The Materials Project},
abstractNote = {SmTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 3.08–3.31 Å. Both Sm–C bond lengths are 2.45 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.47 Å) and two longer (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.49 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with ten equivalent FeSm2TiFe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm2TiFe9 cuboctahedra, faces with six equivalent FeSm2TiFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.99 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1662513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}