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Title: Materials Data on HoTiFe8Co3 by Materials Project

Abstract

HoTiFe8Co3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti, sixteen Fe, and three Co atoms. The Ho–Ti bond length is 3.19 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.23 Å. There are one shorter (2.90 Å) and two longer (3.04 Å) Ho–Co bond lengths. Ti is bonded in a 1-coordinate geometry to one Ho, eight Fe, and five Co atoms. There are a spread of Ti–Fe bond distances ranging from 2.60–2.69 Å. There are one shorter (2.31 Å) and four longer (2.84 Å) Ti–Co bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, six Fe, and four Co atoms to form distorted FeHo2Fe6Co4 cuboctahedra that share corners with eighteen FeHo2Ti2Fe6Co2 cuboctahedra, edges with seven FeHo2TiFe6Co3 cuboctahedra, faces with six equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fifteen FeHo2Ti2Fe6Co2 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to two equivalent Ho, two equivalent Ti, sixmore » Fe, and two equivalent Co atoms to form distorted FeHo2Ti2Fe6Co2 cuboctahedra that share corners with four equivalent CoHoTi2Fe8Co cuboctahedra, corners with eighteen FeHo2Fe6Co4 cuboctahedra, edges with seven FeHo2TiFe6Co3 cuboctahedra, faces with six equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fifteen FeHo2Fe6Co4 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.63 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Ho, one Ti, six Fe, and three Co atoms to form distorted FeHo2TiFe6Co3 cuboctahedra that share corners with four equivalent CoHoTi2Fe8Co cuboctahedra, corners with eighteen FeHo2Fe6Co4 cuboctahedra, edges with two equivalent CoHoTi2Fe8Co cuboctahedra, edges with seven FeHo2TiFe6Co3 cuboctahedra, faces with four equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fifteen FeHo2Fe6Co4 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are two shorter (2.64 Å) and one longer (2.68 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ho, one Ti, six Fe, and three Co atoms to form distorted FeHo2TiFe6Co3 cuboctahedra that share corners with three equivalent CoHoTi2Fe8Co cuboctahedra, corners with eighteen FeHo2Fe6Co4 cuboctahedra, edges with two equivalent CoHoTi2Fe8Co cuboctahedra, edges with eight FeHo2Fe6Co4 cuboctahedra, faces with four equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fourteen FeHo2Fe6Co4 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Fe–Fe bond lengths. There are one shorter (2.55 Å) and two longer (2.58 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Ho, one Ti, and eight Fe atoms. In the second Co site, Co is bonded to one Ho, two equivalent Ti, eight Fe, and one Co atom to form distorted CoHoTi2Fe8Co cuboctahedra that share corners with seven equivalent CoHoTi2Fe8Co cuboctahedra, corners with twelve FeHo2Ti2Fe6Co2 cuboctahedra, edges with two equivalent CoHoTi2Fe8Co cuboctahedra, edges with six FeHo2TiFe6Co3 cuboctahedra, a faceface with one CoHoTi2Fe8Co cuboctahedra, and faces with eighteen FeHo2Fe6Co4 cuboctahedra. The Co–Co bond length is 2.39 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1224012
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; HoTiFe8Co3; Co-Fe-Ho-Ti
OSTI Identifier:
1691423
DOI:
https://doi.org/10.17188/1691423

Citation Formats

The Materials Project. Materials Data on HoTiFe8Co3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1691423.
The Materials Project. Materials Data on HoTiFe8Co3 by Materials Project. United States. doi:https://doi.org/10.17188/1691423
The Materials Project. 2019. "Materials Data on HoTiFe8Co3 by Materials Project". United States. doi:https://doi.org/10.17188/1691423. https://www.osti.gov/servlets/purl/1691423. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1691423,
title = {Materials Data on HoTiFe8Co3 by Materials Project},
author = {The Materials Project},
abstractNote = {HoTiFe8Co3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti, sixteen Fe, and three Co atoms. The Ho–Ti bond length is 3.19 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.23 Å. There are one shorter (2.90 Å) and two longer (3.04 Å) Ho–Co bond lengths. Ti is bonded in a 1-coordinate geometry to one Ho, eight Fe, and five Co atoms. There are a spread of Ti–Fe bond distances ranging from 2.60–2.69 Å. There are one shorter (2.31 Å) and four longer (2.84 Å) Ti–Co bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, six Fe, and four Co atoms to form distorted FeHo2Fe6Co4 cuboctahedra that share corners with eighteen FeHo2Ti2Fe6Co2 cuboctahedra, edges with seven FeHo2TiFe6Co3 cuboctahedra, faces with six equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fifteen FeHo2Ti2Fe6Co2 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to two equivalent Ho, two equivalent Ti, six Fe, and two equivalent Co atoms to form distorted FeHo2Ti2Fe6Co2 cuboctahedra that share corners with four equivalent CoHoTi2Fe8Co cuboctahedra, corners with eighteen FeHo2Fe6Co4 cuboctahedra, edges with seven FeHo2TiFe6Co3 cuboctahedra, faces with six equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fifteen FeHo2Fe6Co4 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.63 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Ho, one Ti, six Fe, and three Co atoms to form distorted FeHo2TiFe6Co3 cuboctahedra that share corners with four equivalent CoHoTi2Fe8Co cuboctahedra, corners with eighteen FeHo2Fe6Co4 cuboctahedra, edges with two equivalent CoHoTi2Fe8Co cuboctahedra, edges with seven FeHo2TiFe6Co3 cuboctahedra, faces with four equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fifteen FeHo2Fe6Co4 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are two shorter (2.64 Å) and one longer (2.68 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ho, one Ti, six Fe, and three Co atoms to form distorted FeHo2TiFe6Co3 cuboctahedra that share corners with three equivalent CoHoTi2Fe8Co cuboctahedra, corners with eighteen FeHo2Fe6Co4 cuboctahedra, edges with two equivalent CoHoTi2Fe8Co cuboctahedra, edges with eight FeHo2Fe6Co4 cuboctahedra, faces with four equivalent CoHoTi2Fe8Co cuboctahedra, and faces with fourteen FeHo2Fe6Co4 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Fe–Fe bond lengths. There are one shorter (2.55 Å) and two longer (2.58 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Ho, one Ti, and eight Fe atoms. In the second Co site, Co is bonded to one Ho, two equivalent Ti, eight Fe, and one Co atom to form distorted CoHoTi2Fe8Co cuboctahedra that share corners with seven equivalent CoHoTi2Fe8Co cuboctahedra, corners with twelve FeHo2Ti2Fe6Co2 cuboctahedra, edges with two equivalent CoHoTi2Fe8Co cuboctahedra, edges with six FeHo2TiFe6Co3 cuboctahedra, a faceface with one CoHoTi2Fe8Co cuboctahedra, and faces with eighteen FeHo2Fe6Co4 cuboctahedra. The Co–Co bond length is 2.39 Å.},
doi = {10.17188/1691423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}