U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2H2IrCl5O by Materials Project
Abstract
K2IrH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.44 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Ir–O bond length is 2.11 Å. There are a spread of Ir–Cl bond distances ranging from 2.34–2.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Ir3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing ClK4Ir square pyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ir3+ atom.
- Publication Date:
- Other Number(s):
- mp-23801
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-H-Ir-K-O; K2H2IrCl5O; crystal structure
- OSTI Identifier:
- 1199739
- DOI:
- https://doi.org/10.17188/1199739
Citation Formats
Materials Data on K2H2IrCl5O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199739.
Materials Data on K2H2IrCl5O by Materials Project. United States. doi:https://doi.org/10.17188/1199739
2020.
"Materials Data on K2H2IrCl5O by Materials Project". United States. doi:https://doi.org/10.17188/1199739. https://www.osti.gov/servlets/purl/1199739. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1199739,
title = {Materials Data on K2H2IrCl5O by Materials Project},
abstractNote = {K2IrH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.44 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Ir–O bond length is 2.11 Å. There are a spread of Ir–Cl bond distances ranging from 2.34–2.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Ir3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing ClK4Ir square pyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ir3+ atom.},
doi = {10.17188/1199739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}