skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu2(SO4)3 by Materials Project

Abstract

Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.05 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ andmore » one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768451
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; Cu2(SO4)3; Cu-O-S
OSTI Identifier:
1298422
DOI:
10.17188/1298422

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298422.
Persson, Kristin, & Project, Materials. Materials Data on Cu2(SO4)3 by Materials Project. United States. doi:10.17188/1298422.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2(SO4)3 by Materials Project". United States. doi:10.17188/1298422. https://www.osti.gov/servlets/purl/1298422. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298422,
title = {Materials Data on Cu2(SO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.05 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom.},
doi = {10.17188/1298422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: