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Title: Materials Data on BaAs2O5 by Materials Project

Abstract

BaAs2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.31 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.88 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.87 Å. In the fourth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.89 Å. There aremore » ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one As4+, and one O2- atom. The O–O bond length is 2.46 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one As4+, and one O2- atom. The O–O bond length is 2.39 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two O2- atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.24 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1198220
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; BaAs2O5; As-Ba-O
OSTI Identifier:
1679867
DOI:
https://doi.org/10.17188/1679867

Citation Formats

The Materials Project. Materials Data on BaAs2O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679867.
The Materials Project. Materials Data on BaAs2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1679867
The Materials Project. 2019. "Materials Data on BaAs2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1679867. https://www.osti.gov/servlets/purl/1679867. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679867,
title = {Materials Data on BaAs2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAs2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.31 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.88 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.87 Å. In the fourth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.89 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one As4+, and one O2- atom. The O–O bond length is 2.46 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one As4+, and one O2- atom. The O–O bond length is 2.39 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two O2- atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.24 Å.},
doi = {10.17188/1679867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}