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Title: Materials Data on CoH2SeO5 by Materials Project

Abstract

CoH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-25484
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; CoH2SeO5; Co-H-O-Se
OSTI Identifier:
1200646
DOI:
10.17188/1200646

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CoH2SeO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1200646.
Persson, Kristin, & Project, Materials. Materials Data on CoH2SeO5 by Materials Project. United States. doi:10.17188/1200646.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CoH2SeO5 by Materials Project". United States. doi:10.17188/1200646. https://www.osti.gov/servlets/purl/1200646. Pub date:Fri May 19 00:00:00 EDT 2017
@article{osti_1200646,
title = {Materials Data on CoH2SeO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CoH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms.},
doi = {10.17188/1200646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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