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Title: Materials Data on Pr2WO6 by Materials Project

Abstract

Pr2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.82 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the fourth O2- site, O2-more » is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with six OPr4 tetrahedra and edges with four OPr3W tetrahedra. In the fifth O2- site, O2- is bonded to three Pr3+ and one W6+ atom to form a mixture of edge and corner-sharing OPr3W tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-1209470
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; Pr2WO6; O-Pr-W
OSTI Identifier:
1744919
DOI:
https://doi.org/10.17188/1744919

Citation Formats

The Materials Project. Materials Data on Pr2WO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744919.
The Materials Project. Materials Data on Pr2WO6 by Materials Project. United States. doi:https://doi.org/10.17188/1744919
The Materials Project. 2020. "Materials Data on Pr2WO6 by Materials Project". United States. doi:https://doi.org/10.17188/1744919. https://www.osti.gov/servlets/purl/1744919. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744919,
title = {Materials Data on Pr2WO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.82 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with six OPr4 tetrahedra and edges with four OPr3W tetrahedra. In the fifth O2- site, O2- is bonded to three Pr3+ and one W6+ atom to form a mixture of edge and corner-sharing OPr3W tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one W6+ atom.},
doi = {10.17188/1744919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}