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Title: Materials Data on Cu5(SO9)2 by Materials Project

Abstract

CuO4(Cu2SO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuO4 cluster and one Cu2SO7 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.83 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the Cu2SO7 sheet, there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.49 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.45 Å. In the third Cu site, Cu ismore » 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 1.87–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.« less

Publication Date:
Other Number(s):
mp-1192555
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; Cu5(SO9)2; Cu-O-S
OSTI Identifier:
1665685
DOI:
https://doi.org/10.17188/1665685

Citation Formats

The Materials Project. Materials Data on Cu5(SO9)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665685.
The Materials Project. Materials Data on Cu5(SO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1665685
The Materials Project. 2019. "Materials Data on Cu5(SO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1665685. https://www.osti.gov/servlets/purl/1665685. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1665685,
title = {Materials Data on Cu5(SO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuO4(Cu2SO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuO4 cluster and one Cu2SO7 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.83 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the Cu2SO7 sheet, there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.49 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.45 Å. In the third 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 1.87–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.},
doi = {10.17188/1665685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}