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Title: Materials Data on CuH10SO9 by Materials Project

Abstract

Cu(H3O)2CuH14(SO8)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cu(H3O)2 cluster and one CuH14(SO8)2 ribbon oriented in the (1, 0, 0) direction. In the Cu(H3O)2 cluster, Cu2+ is bonded in a distorted linear geometry to two equivalent H1+ and two equivalent O2- atoms. Both Cu–H bond lengths are 2.21 Å. Both Cu–O bond lengths are 1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one Cu2+ and one H1+ atom. O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the CuH14(SO8)2 ribbon, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ ismore » bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.45–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.25 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-655377
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; CuH10SO9; Cu-H-O-S
OSTI Identifier:
1281308
DOI:
https://doi.org/10.17188/1281308

Citation Formats

The Materials Project. Materials Data on CuH10SO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281308.
The Materials Project. Materials Data on CuH10SO9 by Materials Project. United States. doi:https://doi.org/10.17188/1281308
The Materials Project. 2020. "Materials Data on CuH10SO9 by Materials Project". United States. doi:https://doi.org/10.17188/1281308. https://www.osti.gov/servlets/purl/1281308. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281308,
title = {Materials Data on CuH10SO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(H3O)2CuH14(SO8)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cu(H3O)2 cluster and one CuH14(SO8)2 ribbon oriented in the (1, 0, 0) direction. In the Cu(H3O)2 cluster, Cu2+ is bonded in a distorted linear geometry to two equivalent H1+ and two equivalent O2- atoms. Both Cu–H bond lengths are 2.21 Å. Both Cu–O bond lengths are 1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one Cu2+ and one H1+ atom. O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the CuH14(SO8)2 ribbon, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.45–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.25 Å.},
doi = {10.17188/1281308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}