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Title: Materials Data on Co3CuH56(SO11)4 by Materials Project

Abstract

(Co(H2O)6)3Cu(H2O)10(SO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three cobalt hexahydrate molecules, four sulfuric acid molecules, and one Cu(H2O)10 cluster. In the Cu(H2O)10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and onemore » longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cu and two H atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three H atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms.« less

Publication Date:
Other Number(s):
mp-1229150
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; Co3CuH56(SO11)4; Co-Cu-H-O-S
OSTI Identifier:
1685877
DOI:
https://doi.org/10.17188/1685877

Citation Formats

The Materials Project. Materials Data on Co3CuH56(SO11)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685877.
The Materials Project. Materials Data on Co3CuH56(SO11)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685877
The Materials Project. 2019. "Materials Data on Co3CuH56(SO11)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685877. https://www.osti.gov/servlets/purl/1685877. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1685877,
title = {Materials Data on Co3CuH56(SO11)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(Co(H2O)6)3Cu(H2O)10(SO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three cobalt hexahydrate molecules, four sulfuric acid molecules, and one Cu(H2O)10 cluster. In the Cu(H2O)10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cu and two H atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three H atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms.},
doi = {10.17188/1685877},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}