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Title: Materials Data on CuH20Se2(NO7)2 by Materials Project

Abstract

CuH12(SeO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuH12(SeO7)2 sheet oriented in the (1, 0, 0) direction. In the CuH12(SeO7)2 sheet, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.32 Å. There are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 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 single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.99 Å. In the sixth H1+ site, H1+ ismore » bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-703398
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; CuH20Se2(NO7)2; Cu-H-N-O-Se
OSTI Identifier:
1285625
DOI:
10.17188/1285625

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH20Se2(NO7)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285625.
Persson, Kristin, & Project, Materials. Materials Data on CuH20Se2(NO7)2 by Materials Project. United States. doi:10.17188/1285625.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CuH20Se2(NO7)2 by Materials Project". United States. doi:10.17188/1285625. https://www.osti.gov/servlets/purl/1285625. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1285625,
title = {Materials Data on CuH20Se2(NO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuH12(SeO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuH12(SeO7)2 sheet oriented in the (1, 0, 0) direction. In the CuH12(SeO7)2 sheet, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.32 Å. There are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 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 single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.},
doi = {10.17188/1285625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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