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Title: Materials Data on Ba(As2O7)2 by Materials Project

Abstract

Ba(As2O7)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.89 Å. There are two inequivalent As sites. In the first As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the second As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Asmore » atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1196154
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; Ba(As2O7)2; As-Ba-O
OSTI Identifier:
1701073
DOI:
10.17188/1701073

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(As2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1701073.
Persson, Kristin, & Project, Materials. Materials Data on Ba(As2O7)2 by Materials Project. United States. doi:10.17188/1701073.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(As2O7)2 by Materials Project". United States. doi:10.17188/1701073. https://www.osti.gov/servlets/purl/1701073. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1701073,
title = {Materials Data on Ba(As2O7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba(As2O7)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.89 Å. There are two inequivalent As sites. In the first As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the second As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent As atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom.},
doi = {10.17188/1701073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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