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Title: Materials Data on Pr(WO3)5 by Materials Project

Abstract

Pr(WO3)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.06 Å. There are two inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent W+5.40+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. Inmore » the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-628549
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; Pr(WO3)5; O-Pr-W
OSTI Identifier:
1278909
DOI:
10.17188/1278909

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr(WO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278909.
Persson, Kristin, & Project, Materials. Materials Data on Pr(WO3)5 by Materials Project. United States. doi:10.17188/1278909.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pr(WO3)5 by Materials Project". United States. doi:10.17188/1278909. https://www.osti.gov/servlets/purl/1278909. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278909,
title = {Materials Data on Pr(WO3)5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr(WO3)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.06 Å. There are two inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent W+5.40+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms.},
doi = {10.17188/1278909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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