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Title: Materials Data on Y5IrCl9 by Materials Project

Abstract

Y5IrCl9 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 Cl atoms to form YIrCl5 octahedra that share corners with three YIr3Cl3 octahedra and edges with six YIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. The Y–Ir bond length is 2.74 Å. There are a spread of Y–Cl bond distances ranging from 2.71–3.00 Å. In the second Y site, Y is bonded to six Cl atoms to form a mixture of edge and corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–Cl bond distances ranging from 2.57–2.76 Å. In the third Y site, Y is bonded to three equivalent Ir and three Cl atoms to form a mixture of distorted edge and corner-sharing YIr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (2.85 Å) and one longer (2.86 Å) Y–Ir bond lengths. There are one shorter (2.89 Å) and two longer (2.93 Å) Y–Cl bond lengths. In the fourth Y site, Y is bonded to one Ir and five Cl atoms to form YIrCl5 octahedramore » that share corners with two YIr3Cl3 octahedra and edges with six YIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. The Y–Ir bond length is 2.77 Å. There are a spread of Y–Cl bond distances ranging from 2.75–2.83 Å. In the fifth Y site, Y is bonded to one Ir and five Cl atoms to form YIrCl5 octahedra that share corners with three YIr3Cl3 octahedra and edges with six YIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. The Y–Ir bond length is 2.76 Å. There are a spread of Y–Cl bond distances ranging from 2.72–3.00 Å. Ir is bonded to six Y atoms to form distorted edge-sharing IrY6 octahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a T-shaped geometry to three Y atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Y atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to three Y atoms. In the fifth Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the sixth Cl site, Cl is bonded in a T-shaped geometry to three Y atoms. In the seventh Cl site, Cl is bonded in a water-like geometry to two Y atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Y atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196225
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; Y5IrCl9; Cl-Ir-Y
OSTI Identifier:
1684320
DOI:
https://doi.org/10.17188/1684320

Citation Formats

The Materials Project. Materials Data on Y5IrCl9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684320.
The Materials Project. Materials Data on Y5IrCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1684320
The Materials Project. 2019. "Materials Data on Y5IrCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1684320. https://www.osti.gov/servlets/purl/1684320. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684320,
title = {Materials Data on Y5IrCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Y5IrCl9 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 Cl atoms to form YIrCl5 octahedra that share corners with three YIr3Cl3 octahedra and edges with six YIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. The Y–Ir bond length is 2.74 Å. There are a spread of Y–Cl bond distances ranging from 2.71–3.00 Å. In the second Y site, Y is bonded to six Cl atoms to form a mixture of edge and corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–Cl bond distances ranging from 2.57–2.76 Å. In the third Y site, Y is bonded to three equivalent Ir and three Cl atoms to form a mixture of distorted edge and corner-sharing YIr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (2.85 Å) and one longer (2.86 Å) Y–Ir bond lengths. There are one shorter (2.89 Å) and two longer (2.93 Å) Y–Cl bond lengths. In the fourth Y site, Y is bonded to one Ir and five Cl atoms to form YIrCl5 octahedra that share corners with two YIr3Cl3 octahedra and edges with six YIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. The Y–Ir bond length is 2.77 Å. There are a spread of Y–Cl bond distances ranging from 2.75–2.83 Å. In the fifth Y site, Y is bonded to one Ir and five Cl atoms to form YIrCl5 octahedra that share corners with three YIr3Cl3 octahedra and edges with six YIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. The Y–Ir bond length is 2.76 Å. There are a spread of Y–Cl bond distances ranging from 2.72–3.00 Å. Ir is bonded to six Y atoms to form distorted edge-sharing IrY6 octahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a T-shaped geometry to three Y atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Y atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to three Y atoms. In the fifth Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the sixth Cl site, Cl is bonded in a T-shaped geometry to three Y atoms. In the seventh Cl site, Cl is bonded in a water-like geometry to two Y atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Y atoms.},
doi = {10.17188/1684320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}