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Title: Materials Data on ZnH2SeO5 by Materials Project

Abstract

ZnH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.05–2.24 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. 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 Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-23969
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; ZnH2SeO5; H-O-Se-Zn
OSTI Identifier:
1199837
DOI:
https://doi.org/10.17188/1199837

Citation Formats

The Materials Project. Materials Data on ZnH2SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199837.
The Materials Project. Materials Data on ZnH2SeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199837
The Materials Project. 2020. "Materials Data on ZnH2SeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199837. https://www.osti.gov/servlets/purl/1199837. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199837,
title = {Materials Data on ZnH2SeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.05–2.24 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. 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 Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.},
doi = {10.17188/1199837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}