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Title: Materials Data on Ho5IrBr9 by Materials Project

Abstract

Ho5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ir and three Br atoms to form a mixture of edge and corner-sharing HoIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are one shorter (2.83 Å) and two longer (2.84 Å) Ho–Ir bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ir and five Br atoms to form distorted HoIrBr5 octahedra that share corners with three HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Ho–Ir bond length is 2.72 Å. There are a spread of Ho–Br bond distances ranging from 2.85–3.28 Å. In the third Ho site, Ho is bonded to one Ir and five Br atoms to form distorted HoIrBr5 octahedra that share corners with three HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. The Ho–Ir bond length is 2.74 Å. There are a spread of Ho–Br bond distances ranging from 2.85–3.28 Å.more » In the fourth Ho site, Ho is bonded to one Ir and five Br atoms to form HoIrBr5 octahedra that share corners with two HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ho–Ir bond length is 2.75 Å. There are a spread of Ho–Br bond distances ranging from 2.89–3.02 Å. In the fifth Ho site, Ho is bonded to six Br atoms to form a mixture of edge and corner-sharing HoBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ho–Br bond distances ranging from 2.71–2.93 Å. Ir is bonded to six Ho atoms to form edge-sharing IrHo6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Ho atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Ho atoms. In the fourth Br site, Br is bonded in a water-like geometry to two Ho atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Ho atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202615
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; Ho5IrBr9; Br-Ho-Ir
OSTI Identifier:
1682854
DOI:
https://doi.org/10.17188/1682854

Citation Formats

The Materials Project. Materials Data on Ho5IrBr9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682854.
The Materials Project. Materials Data on Ho5IrBr9 by Materials Project. United States. doi:https://doi.org/10.17188/1682854
The Materials Project. 2019. "Materials Data on Ho5IrBr9 by Materials Project". United States. doi:https://doi.org/10.17188/1682854. https://www.osti.gov/servlets/purl/1682854. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682854,
title = {Materials Data on Ho5IrBr9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ir and three Br atoms to form a mixture of edge and corner-sharing HoIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are one shorter (2.83 Å) and two longer (2.84 Å) Ho–Ir bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ir and five Br atoms to form distorted HoIrBr5 octahedra that share corners with three HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Ho–Ir bond length is 2.72 Å. There are a spread of Ho–Br bond distances ranging from 2.85–3.28 Å. In the third Ho site, Ho is bonded to one Ir and five Br atoms to form distorted HoIrBr5 octahedra that share corners with three HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. The Ho–Ir bond length is 2.74 Å. There are a spread of Ho–Br bond distances ranging from 2.85–3.28 Å. In the fourth Ho site, Ho is bonded to one Ir and five Br atoms to form HoIrBr5 octahedra that share corners with two HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ho–Ir bond length is 2.75 Å. There are a spread of Ho–Br bond distances ranging from 2.89–3.02 Å. In the fifth Ho site, Ho is bonded to six Br atoms to form a mixture of edge and corner-sharing HoBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ho–Br bond distances ranging from 2.71–2.93 Å. Ir is bonded to six Ho atoms to form edge-sharing IrHo6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Ho atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Ho atoms. In the fourth Br site, Br is bonded in a water-like geometry to two Ho atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Ho atoms.},
doi = {10.17188/1682854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}