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Title: Materials Data on As2W2O11 by Materials Project

Abstract

W2As2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There ismore » one shorter (1.68 Å) and three longer (1.72 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504532
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; As2W2O11; As-O-W
OSTI Identifier:
1261760
DOI:
10.17188/1261760

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on As2W2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261760.
Persson, Kristin, & Project, Materials. Materials Data on As2W2O11 by Materials Project. United States. doi:10.17188/1261760.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on As2W2O11 by Materials Project". United States. doi:10.17188/1261760. https://www.osti.gov/servlets/purl/1261760. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1261760,
title = {Materials Data on As2W2O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {W2As2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is one shorter (1.68 Å) and three longer (1.72 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom.},
doi = {10.17188/1261760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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