Materials Data on Ir2(Se3Br2)3 by Materials Project
Abstract
Ir2(Se3Br2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+1.11- and three Br atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir–Se bond lengths. There are a spread of Ir–Br bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent Se+1.11- and two equivalent Br atoms. Both Se–Br bond lengths are 3.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Se+1.11- and two Br atoms. There are one shorter (3.17 Å) and one longer (3.51 Å) Se–Br bond lengths. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195597
- 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; Ir2(Se3Br2)3; Br-Ir-Se
- OSTI Identifier:
- 1686034
- DOI:
- https://doi.org/10.17188/1686034
Citation Formats
The Materials Project. Materials Data on Ir2(Se3Br2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1686034.
The Materials Project. Materials Data on Ir2(Se3Br2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1686034
The Materials Project. 2020.
"Materials Data on Ir2(Se3Br2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1686034. https://www.osti.gov/servlets/purl/1686034. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686034,
title = {Materials Data on Ir2(Se3Br2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir2(Se3Br2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+1.11- and three Br atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir–Se bond lengths. There are a spread of Ir–Br bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent Se+1.11- and two equivalent Br atoms. Both Se–Br bond lengths are 3.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Se+1.11- and two Br atoms. There are one shorter (3.17 Å) and one longer (3.51 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ and one Se+1.11- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. In the third Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom.},
doi = {10.17188/1686034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}