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Title: Materials Data on TbEr(TiFe11)2 by Materials Project

Abstract

ErTb(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 2.94–3.25 Å. Tb is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Tb–Ti bond length is 3.17 Å. There are a spread of Tb–Fe bond distances ranging from 2.95–3.26 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.69 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to twomore » equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are four shorter (2.43 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the eighth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. In the ninth Fe site, Fe is bonded to one Er, one Tb, one Ti, and nine Fe atoms to form distorted FeTbErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeTb2Fe10 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the tenth Fe site, Fe is bonded to one Er, one Tb, one Ti, and nine Fe atoms to form distorted FeTbErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2Fe10 cuboctahedra, and faces with eight FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the eleventh Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the twelfth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeTb2Fe10 cuboctahedra, and faces with eight FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, one Ti, and twelve Fe atoms.« less

Publication Date:
Other Number(s):
mp-1217752
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; TbEr(TiFe11)2; Er-Fe-Tb-Ti
OSTI Identifier:
1727128
DOI:
https://doi.org/10.17188/1727128

Citation Formats

The Materials Project. Materials Data on TbEr(TiFe11)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727128.
The Materials Project. Materials Data on TbEr(TiFe11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727128
The Materials Project. 2019. "Materials Data on TbEr(TiFe11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727128. https://www.osti.gov/servlets/purl/1727128. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727128,
title = {Materials Data on TbEr(TiFe11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ErTb(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 2.94–3.25 Å. Tb is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Tb–Ti bond length is 3.17 Å. There are a spread of Tb–Fe bond distances ranging from 2.95–3.26 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.69 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are four shorter (2.43 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the eighth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. In the ninth Fe site, Fe is bonded to one Er, one Tb, one Ti, and nine Fe atoms to form distorted FeTbErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeTb2Fe10 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the tenth Fe site, Fe is bonded to one Er, one Tb, one Ti, and nine Fe atoms to form distorted FeTbErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2Fe10 cuboctahedra, and faces with eight FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the eleventh Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the twelfth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeTb2Fe10 cuboctahedra, and faces with eight FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, one Ti, and twelve Fe atoms.},
doi = {10.17188/1727128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}