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Title: Materials Data on SmTiFe11 by Materials Project

Abstract

SmFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 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 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeSm2TiFe9 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.58–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, twomore » equivalent Ti, and eight Fe atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are two shorter (2.61 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.94 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 2.46 Å.« less

Publication Date:
Other Number(s):
mp-1219022
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; SmTiFe11; Fe-Sm-Ti
OSTI Identifier:
1652627
DOI:
https://doi.org/10.17188/1652627

Citation Formats

The Materials Project. Materials Data on SmTiFe11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652627.
The Materials Project. Materials Data on SmTiFe11 by Materials Project. United States. doi:https://doi.org/10.17188/1652627
The Materials Project. 2019. "Materials Data on SmTiFe11 by Materials Project". United States. doi:https://doi.org/10.17188/1652627. https://www.osti.gov/servlets/purl/1652627. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652627,
title = {Materials Data on SmTiFe11 by Materials Project},
author = {The Materials Project},
abstractNote = {SmFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 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 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeSm2TiFe9 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.58–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are two shorter (2.61 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.94 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 2.46 Å.},
doi = {10.17188/1652627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}