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Title: Materials Data on PrV2IO9 by Materials Project

Abstract

PrV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry tomore » one Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198275
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; PrV2IO9; I-O-Pr-V
OSTI Identifier:
1682848
DOI:
https://doi.org/10.17188/1682848

Citation Formats

The Materials Project. Materials Data on PrV2IO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682848.
The Materials Project. Materials Data on PrV2IO9 by Materials Project. United States. doi:https://doi.org/10.17188/1682848
The Materials Project. 2020. "Materials Data on PrV2IO9 by Materials Project". United States. doi:https://doi.org/10.17188/1682848. https://www.osti.gov/servlets/purl/1682848. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682848,
title = {Materials Data on PrV2IO9 by Materials Project},
author = {The Materials Project},
abstractNote = {PrV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1682848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}