DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3As4(HO7)2 by Materials Project

Abstract

Ba3As4(HO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 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 2.69–3.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.88 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+,more » and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1195773
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; Ba3As4(HO7)2; As-Ba-H-O
OSTI Identifier:
1707030
DOI:
https://doi.org/10.17188/1707030

Citation Formats

The Materials Project. Materials Data on Ba3As4(HO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707030.
The Materials Project. Materials Data on Ba3As4(HO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707030
The Materials Project. 2020. "Materials Data on Ba3As4(HO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707030. https://www.osti.gov/servlets/purl/1707030. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707030,
title = {Materials Data on Ba3As4(HO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3As4(HO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 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 2.69–3.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.88 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom.},
doi = {10.17188/1707030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}