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Title: Materials Data on NaHSeO4 by Materials Project

Abstract

NaHSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with six equivalent SeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 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 six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In themore » fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644302
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; NaHSeO4; H-Na-O-Se
OSTI Identifier:
1280430
DOI:
10.17188/1280430

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaHSeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280430.
Persson, Kristin, & Project, Materials. Materials Data on NaHSeO4 by Materials Project. United States. doi:10.17188/1280430.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaHSeO4 by Materials Project". United States. doi:10.17188/1280430. https://www.osti.gov/servlets/purl/1280430. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280430,
title = {Materials Data on NaHSeO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaHSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with six equivalent SeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 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 six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.},
doi = {10.17188/1280430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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