U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuH4(IO4)2 by Materials Project
Abstract
CuH4(O4I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are two 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 (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond lengthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-756758
- 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; CuH4(IO4)2; Cu-H-I-O
- OSTI Identifier:
- 1290619
- DOI:
- https://doi.org/10.17188/1290619
Citation Formats
The Materials Project. Materials Data on CuH4(IO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290619.
The Materials Project. Materials Data on CuH4(IO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290619
The Materials Project. 2020.
"Materials Data on CuH4(IO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290619. https://www.osti.gov/servlets/purl/1290619. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1290619,
title = {Materials Data on CuH4(IO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH4(O4I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are two 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 (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1290619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}