Materials Data on Cu5H8(ClO5)2 by Materials Project
Abstract
Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is two shorter (1.82 Å) and two longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.71 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.80 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226698
- 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; Cu5H8(ClO5)2; Cl-Cu-H-O
- OSTI Identifier:
- 1717355
- DOI:
- https://doi.org/10.17188/1717355
Citation Formats
The Materials Project. Materials Data on Cu5H8(ClO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717355.
The Materials Project. Materials Data on Cu5H8(ClO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1717355
The Materials Project. 2020.
"Materials Data on Cu5H8(ClO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1717355. https://www.osti.gov/servlets/purl/1717355. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717355,
title = {Materials Data on Cu5H8(ClO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is two shorter (1.82 Å) and two longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.71 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.80 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.80+ atoms. Cl1- is bonded in a 2-coordinate geometry to three Cu+2.80+ and two H1+ atoms.},
doi = {10.17188/1717355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}