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Title: Materials Data on BaZn(SeO3)2 by Materials Project

Abstract

BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.10 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourthmore » O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Se4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-639278
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; BaZn(SeO3)2; Ba-O-Se-Zn
OSTI Identifier:
1279823
DOI:
10.17188/1279823

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaZn(SeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279823.
Persson, Kristin, & Project, Materials. Materials Data on BaZn(SeO3)2 by Materials Project. United States. doi:10.17188/1279823.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaZn(SeO3)2 by Materials Project". United States. doi:10.17188/1279823. https://www.osti.gov/servlets/purl/1279823. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279823,
title = {Materials Data on BaZn(SeO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.10 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Se4+ atom.},
doi = {10.17188/1279823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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