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Title: Materials Data on CuSO5 by Materials Project

Abstract

CuSO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSO5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.43 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.79 Å) and two longer (1.89 Å) Cu–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cumore » and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.« less

Publication Date:
Other Number(s):
mp-1104691
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; CuSO5; Cu-O-S
OSTI Identifier:
1722455
DOI:
https://doi.org/10.17188/1722455

Citation Formats

The Materials Project. Materials Data on CuSO5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1722455.
The Materials Project. Materials Data on CuSO5 by Materials Project. United States. doi:https://doi.org/10.17188/1722455
The Materials Project. 2018. "Materials Data on CuSO5 by Materials Project". United States. doi:https://doi.org/10.17188/1722455. https://www.osti.gov/servlets/purl/1722455. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1722455,
title = {Materials Data on CuSO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuSO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSO5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.43 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.79 Å) and two longer (1.89 Å) Cu–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.},
doi = {10.17188/1722455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}