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Title: Materials Data on Cu7S2O21 by Materials Project

Abstract

(Cu7(SO10)2)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one water molecule and one Cu7(SO10)2 sheet oriented in the (0, 0, 1) direction. In the Cu7(SO10)2 sheet, 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 a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.34 Å. In the second Cu site, Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.88 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry tomore » three equivalent Cu and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1213478
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; Cu7S2O21; Cu-O-S
OSTI Identifier:
1672565
DOI:
https://doi.org/10.17188/1672565

Citation Formats

The Materials Project. Materials Data on Cu7S2O21 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672565.
The Materials Project. Materials Data on Cu7S2O21 by Materials Project. United States. doi:https://doi.org/10.17188/1672565
The Materials Project. 2019. "Materials Data on Cu7S2O21 by Materials Project". United States. doi:https://doi.org/10.17188/1672565. https://www.osti.gov/servlets/purl/1672565. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672565,
title = {Materials Data on Cu7S2O21 by Materials Project},
author = {The Materials Project},
abstractNote = {(Cu7(SO10)2)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one water molecule and one Cu7(SO10)2 sheet oriented in the (0, 0, 1) direction. In the Cu7(SO10)2 sheet, 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 a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.34 Å. In the second Cu site, Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.88 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Cu and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Cu atoms.},
doi = {10.17188/1672565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}