Materials Data on Ir2(Se3Cl2)3 by Materials Project
Abstract
Ir2(Se3Cl2)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+0.44- and three Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ir–Se bond lengths. There are a spread of Ir–Cl bond distances ranging from 2.40–2.42 Å. There are five inequivalent Se+0.44- sites. In the first Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+0.44- site, Se+0.44- is bonded in a 6-coordinate geometry to two equivalent Se+0.44- and four Cl1- atoms. There are two shorter (3.28 Å) and two longer (3.85 Å) Se–Cl bond lengths. In the fifth Se+0.44- site, Se+0.44- is bonded in a 4-coordinate geometry to two Se+0.44- and two Cl1- atoms. There are one shorter (3.03 Å) and one longer (3.34 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196619
- 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(Se3Cl2)3; Cl-Ir-Se
- OSTI Identifier:
- 1740043
- DOI:
- https://doi.org/10.17188/1740043
Citation Formats
The Materials Project. Materials Data on Ir2(Se3Cl2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740043.
The Materials Project. Materials Data on Ir2(Se3Cl2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740043
The Materials Project. 2020.
"Materials Data on Ir2(Se3Cl2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740043. https://www.osti.gov/servlets/purl/1740043. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740043,
title = {Materials Data on Ir2(Se3Cl2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir2(Se3Cl2)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+0.44- and three Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ir–Se bond lengths. There are a spread of Ir–Cl bond distances ranging from 2.40–2.42 Å. There are five inequivalent Se+0.44- sites. In the first Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+0.44- site, Se+0.44- is bonded in a 6-coordinate geometry to two equivalent Se+0.44- and four Cl1- atoms. There are two shorter (3.28 Å) and two longer (3.85 Å) Se–Cl bond lengths. In the fifth Se+0.44- site, Se+0.44- is bonded in a 4-coordinate geometry to two Se+0.44- and two Cl1- atoms. There are one shorter (3.03 Å) and one longer (3.34 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ir5+ and two Se+0.44- atoms.},
doi = {10.17188/1740043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}