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Title: Materials Data on Ho4RuBr5 by Materials Project

Abstract

Ho4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing HoRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are two shorter (2.81 Å) and one longer (2.83 Å) Ho–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.19 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share corners with three HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–Br bond distances ranging from 2.90–3.22 Å. In the third Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share a cornercorner with one HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedral tilt angles are 14°. The Ho–Ru bond length is 2.70 Å. There are a spread of Ho–Br bond distances ranging from 2.92–3.19 Å.more » Ru is bonded to six Ho atoms to form distorted edge-sharing RuHo6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200540
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; Ho4RuBr5; Br-Ho-Ru
OSTI Identifier:
1684155
DOI:
https://doi.org/10.17188/1684155

Citation Formats

The Materials Project. Materials Data on Ho4RuBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684155.
The Materials Project. Materials Data on Ho4RuBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1684155
The Materials Project. 2020. "Materials Data on Ho4RuBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1684155. https://www.osti.gov/servlets/purl/1684155. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684155,
title = {Materials Data on Ho4RuBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing HoRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are two shorter (2.81 Å) and one longer (2.83 Å) Ho–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.19 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share corners with three HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–Br bond distances ranging from 2.90–3.22 Å. In the third Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share a cornercorner with one HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedral tilt angles are 14°. The Ho–Ru bond length is 2.70 Å. There are a spread of Ho–Br bond distances ranging from 2.92–3.19 Å. Ru is bonded to six Ho atoms to form distorted edge-sharing RuHo6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms.},
doi = {10.17188/1684155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}