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

Abstract

Ba(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.52 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Se5+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Se5+, and one O2- atom. The O–O bond length is 1.41 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to twomore » equivalent Ba2+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182383
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; Ba(SeO3)2; Ba-O-Se
OSTI Identifier:
1710819
DOI:
https://doi.org/10.17188/1710819

Citation Formats

The Materials Project. Materials Data on Ba(SeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710819.
The Materials Project. Materials Data on Ba(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710819
The Materials Project. 2020. "Materials Data on Ba(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710819. https://www.osti.gov/servlets/purl/1710819. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1710819,
title = {Materials Data on Ba(SeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.52 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Se5+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Se5+, and one O2- atom. The O–O bond length is 1.41 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se5+ atom.},
doi = {10.17188/1710819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}