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Title: Materials Data on CuH6Se2NClO6 by Materials Project

Abstract

NH4CuH2Se2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH2Se2O6Cl framework. In the CuH2Se2O6Cl framework, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.10 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707509
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; CuH6Se2NClO6; Cl-Cu-H-N-O-Se
OSTI Identifier:
1286434
DOI:
10.17188/1286434

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH6Se2NClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286434.
Persson, Kristin, & Project, Materials. Materials Data on CuH6Se2NClO6 by Materials Project. United States. doi:10.17188/1286434.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH6Se2NClO6 by Materials Project". United States. doi:10.17188/1286434. https://www.osti.gov/servlets/purl/1286434. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286434,
title = {Materials Data on CuH6Se2NClO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH4CuH2Se2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH2Se2O6Cl framework. In the CuH2Se2O6Cl framework, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.10 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.},
doi = {10.17188/1286434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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