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Title: Materials Data on BaV(AsO5)2 by Materials Project

Abstract

BaV(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.32 Å. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one As atom. In the second O site, O is bonded in a distorted bent 120more » degrees geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted water-like geometry to one Ba and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one V and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one As atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one As atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one As atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199112
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; BaV(AsO5)2; As-Ba-O-V
OSTI Identifier:
1747942
DOI:
https://doi.org/10.17188/1747942

Citation Formats

The Materials Project. Materials Data on BaV(AsO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747942.
The Materials Project. Materials Data on BaV(AsO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1747942
The Materials Project. 2020. "Materials Data on BaV(AsO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1747942. https://www.osti.gov/servlets/purl/1747942. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747942,
title = {Materials Data on BaV(AsO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaV(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.32 Å. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted water-like geometry to one Ba and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one V and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one As atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one As atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one As atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom.},
doi = {10.17188/1747942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}