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Title: Materials Data on Y5IrBr9 by Materials Project

Abstract

Y5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded to one Ir and five Br atoms to form distorted YIrBr5 octahedra that share corners with three YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–Ir bond length is 2.72 Å. There are a spread of Y–Br bond distances ranging from 2.86–3.24 Å. In the second Y site, Y is bonded to six Br atoms to form a mixture of corner and edge-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Y–Br bond distances ranging from 2.72–2.93 Å. In the third Y site, Y is bonded to three equivalent Ir and three Br atoms to form a mixture of corner and edge-sharing YIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are one shorter (2.85 Å) and two longer (2.86 Å) Y–Ir bond lengths. There are a spread of Y–Br bond distances ranging from 3.02–3.07 Å. In the fourth Y site, Y is bonded to one Ir and five Br atoms to form YIrBr5 octahedra that sharemore » corners with two YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. The Y–Ir bond length is 2.76 Å. There are a spread of Y–Br bond distances ranging from 2.90–3.02 Å. In the fifth Y site, Y is bonded to one Ir and five Br atoms to form distorted YIrBr5 octahedra that share corners with three YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Y–Ir bond length is 2.75 Å. There are a spread of Y–Br bond distances ranging from 2.87–3.24 Å. Ir is bonded to six Y atoms to form edge-sharing IrY6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Y atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms.« less

Publication Date:
Other Number(s):
mp-1201999
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; Y5IrBr9; Br-Ir-Y
OSTI Identifier:
1749643
DOI:
https://doi.org/10.17188/1749643

Citation Formats

The Materials Project. Materials Data on Y5IrBr9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1749643.
The Materials Project. Materials Data on Y5IrBr9 by Materials Project. United States. doi:https://doi.org/10.17188/1749643
The Materials Project. 2019. "Materials Data on Y5IrBr9 by Materials Project". United States. doi:https://doi.org/10.17188/1749643. https://www.osti.gov/servlets/purl/1749643. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1749643,
title = {Materials Data on Y5IrBr9 by Materials Project},
author = {The Materials Project},
abstractNote = {Y5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded to one Ir and five Br atoms to form distorted YIrBr5 octahedra that share corners with three YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–Ir bond length is 2.72 Å. There are a spread of Y–Br bond distances ranging from 2.86–3.24 Å. In the second Y site, Y is bonded to six Br atoms to form a mixture of corner and edge-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Y–Br bond distances ranging from 2.72–2.93 Å. In the third Y site, Y is bonded to three equivalent Ir and three Br atoms to form a mixture of corner and edge-sharing YIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are one shorter (2.85 Å) and two longer (2.86 Å) Y–Ir bond lengths. There are a spread of Y–Br bond distances ranging from 3.02–3.07 Å. In the fourth Y site, Y is bonded to one Ir and five Br atoms to form YIrBr5 octahedra that share corners with two YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. The Y–Ir bond length is 2.76 Å. There are a spread of Y–Br bond distances ranging from 2.90–3.02 Å. In the fifth Y site, Y is bonded to one Ir and five Br atoms to form distorted YIrBr5 octahedra that share corners with three YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Y–Ir bond length is 2.75 Å. There are a spread of Y–Br bond distances ranging from 2.87–3.24 Å. Ir is bonded to six Y atoms to form edge-sharing IrY6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Y atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms.},
doi = {10.17188/1749643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}