Materials Data on Cs2H4RuNCl5O3 by Materials Project
Abstract
Cs2RuNH4O3Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.11 Å. There are a spread of Cs–Cl bond distances ranging from 3.48–4.05 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+, one O2-, and four Cl1- atoms. The Ru–N bond length is 1.73 Å. The Ru–O bond length is 2.12 Å. There are one shorter (2.39 Å) and three longer (2.41 Å) Ru–Cl bond lengths. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 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 1.01 Å. In the second H1+ site, H1+ is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707803
- 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; Cs2H4RuNCl5O3; Cl-Cs-H-N-O-Ru
- OSTI Identifier:
- 1286477
- DOI:
- https://doi.org/10.17188/1286477
Citation Formats
The Materials Project. Materials Data on Cs2H4RuNCl5O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286477.
The Materials Project. Materials Data on Cs2H4RuNCl5O3 by Materials Project. United States. doi:https://doi.org/10.17188/1286477
The Materials Project. 2020.
"Materials Data on Cs2H4RuNCl5O3 by Materials Project". United States. doi:https://doi.org/10.17188/1286477. https://www.osti.gov/servlets/purl/1286477. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286477,
title = {Materials Data on Cs2H4RuNCl5O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2RuNH4O3Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.11 Å. There are a spread of Cs–Cl bond distances ranging from 3.48–4.05 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+, one O2-, and four Cl1- atoms. The Ru–N bond length is 1.73 Å. The Ru–O bond length is 2.12 Å. There are one shorter (2.39 Å) and three longer (2.41 Å) Ru–Cl bond lengths. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ atoms.},
doi = {10.17188/1286477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}