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Title: Materials Data on CuH2SeO5 by Materials Project

Abstract

CuH2SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted 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. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.50 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-23955
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CuH2SeO5; Cu-H-O-Se
OSTI Identifier:
1199828
DOI:
https://doi.org/10.17188/1199828

Citation Formats

The Materials Project. Materials Data on CuH2SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199828.
The Materials Project. Materials Data on CuH2SeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199828
The Materials Project. 2020. "Materials Data on CuH2SeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199828. https://www.osti.gov/servlets/purl/1199828. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1199828,
title = {Materials Data on CuH2SeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH2SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted 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. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.50 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.},
doi = {10.17188/1199828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}