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Title: Materials Data on HoTiFe11 by Materials Project

Abstract

HoFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ho–Ti bond length is 3.16 Å. There are a spread of Ho–Fe bond distances ranging from 2.95–3.26 Å. Ti is bonded in a 1-coordinate geometry to one Ho 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 Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with twelve FeHo2TiFe9 cuboctahedra, edges with five FeHo2Fe10 cuboctahedra, and faces with eight FeHo2TiFe9 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 Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, edges with six FeHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, twomore » equivalent Ti, and eight Fe atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Fe atoms. There are two shorter (2.62 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 Ho, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1224104
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; HoTiFe11; Fe-Ho-Ti
OSTI Identifier:
1675391
DOI:
https://doi.org/10.17188/1675391

Citation Formats

The Materials Project. Materials Data on HoTiFe11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675391.
The Materials Project. Materials Data on HoTiFe11 by Materials Project. United States. doi:https://doi.org/10.17188/1675391
The Materials Project. 2020. "Materials Data on HoTiFe11 by Materials Project". United States. doi:https://doi.org/10.17188/1675391. https://www.osti.gov/servlets/purl/1675391. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1675391,
title = {Materials Data on HoTiFe11 by Materials Project},
author = {The Materials Project},
abstractNote = {HoFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ho–Ti bond length is 3.16 Å. There are a spread of Ho–Fe bond distances ranging from 2.95–3.26 Å. Ti is bonded in a 1-coordinate geometry to one Ho 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 Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with twelve FeHo2TiFe9 cuboctahedra, edges with five FeHo2Fe10 cuboctahedra, and faces with eight FeHo2TiFe9 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 Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, edges with six FeHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Ti, and eight Fe atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Fe atoms. There are two shorter (2.62 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 Ho, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å.},
doi = {10.17188/1675391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}