U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrH4Ir(OF3)2 by Materials Project
Abstract
SrIrH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.73 Å. There are a spread of Sr–F bond distances ranging from 2.47–2.58 Å. Ir4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–1.99 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199326
- 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; SrH4Ir(OF3)2; F-H-Ir-O-Sr
- OSTI Identifier:
- 1707287
- DOI:
- https://doi.org/10.17188/1707287
Citation Formats
The Materials Project. Materials Data on SrH4Ir(OF3)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1707287.
The Materials Project. Materials Data on SrH4Ir(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707287
The Materials Project. 2019.
"Materials Data on SrH4Ir(OF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707287. https://www.osti.gov/servlets/purl/1707287. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707287,
title = {Materials Data on SrH4Ir(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrIrH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.73 Å. There are a spread of Sr–F bond distances ranging from 2.47–2.58 Å. Ir4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–1.99 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ir4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ir4+ atom.},
doi = {10.17188/1707287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}