U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuAs4(H5O8)2 by Materials Project
Abstract
CuAs4(H5O8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuAs4(H5O8)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541087
- 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; CuAs4(H5O8)2; As-Cu-H-O
- OSTI Identifier:
- 1264945
- DOI:
- https://doi.org/10.17188/1264945
Citation Formats
The Materials Project. Materials Data on CuAs4(H5O8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264945.
The Materials Project. Materials Data on CuAs4(H5O8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1264945
The Materials Project. 2020.
"Materials Data on CuAs4(H5O8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1264945. https://www.osti.gov/servlets/purl/1264945. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1264945,
title = {Materials Data on CuAs4(H5O8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAs4(H5O8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuAs4(H5O8)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.},
doi = {10.17188/1264945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}