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Title: Materials Data on CuSi(HO2)2 by Materials Project

Abstract

CuSiO3H2O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+more » atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23731
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; CuSi(HO2)2; Cu-H-O-Si
OSTI Identifier:
1199693
DOI:
https://doi.org/10.17188/1199693

Citation Formats

The Materials Project. Materials Data on CuSi(HO2)2 by Materials Project. United States: N. p., 2011. Web. doi:10.17188/1199693.
The Materials Project. Materials Data on CuSi(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199693
The Materials Project. 2011. "Materials Data on CuSi(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199693. https://www.osti.gov/servlets/purl/1199693. Pub date:Tue Oct 11 00:00:00 EDT 2011
@article{osti_1199693,
title = {Materials Data on CuSi(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuSiO3H2O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.},
doi = {10.17188/1199693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2011},
month = {10}
}