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Title: Materials Data on P(W3O10)2 by Materials Project

Abstract

P(W3O10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fifth W+5.83+ site, W+5.83+ is bondedmore » to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the sixth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. All P–O bond lengths are 1.54 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-652282
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; P(W3O10)2; O-P-W
OSTI Identifier:
1281153
DOI:
10.17188/1281153

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on P(W3O10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281153.
Persson, Kristin, & Project, Materials. Materials Data on P(W3O10)2 by Materials Project. United States. doi:10.17188/1281153.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on P(W3O10)2 by Materials Project". United States. doi:10.17188/1281153. https://www.osti.gov/servlets/purl/1281153. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281153,
title = {Materials Data on P(W3O10)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {P(W3O10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fifth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the sixth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. All P–O bond lengths are 1.54 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms.},
doi = {10.17188/1281153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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