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Title: Materials Data on BaVPO6 by Materials Project

Abstract

BaVPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ andmore » one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-25157
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; BaVPO6; Ba-O-P-V
OSTI Identifier:
1200537
DOI:
https://doi.org/10.17188/1200537

Citation Formats

The Materials Project. Materials Data on BaVPO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1200537.
The Materials Project. Materials Data on BaVPO6 by Materials Project. United States. doi:https://doi.org/10.17188/1200537
The Materials Project. 2017. "Materials Data on BaVPO6 by Materials Project". United States. doi:https://doi.org/10.17188/1200537. https://www.osti.gov/servlets/purl/1200537. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1200537,
title = {Materials Data on BaVPO6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaVPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom.},
doi = {10.17188/1200537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}