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Title: Materials Data on W17O47 by Materials Project

Abstract

W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of W–O bond distances ranging from 1.93–2.15 Å. In the second W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. In the third W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of W–O bond distances ranging from 1.86–2.17 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the fifth W+5.53+ site, W+5.53+more » is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of W–O bond distances ranging from 1.83–2.07 Å. In the sixth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.14 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197770
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; W17O47; O-W
OSTI Identifier:
1715686
DOI:
https://doi.org/10.17188/1715686

Citation Formats

The Materials Project. Materials Data on W17O47 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1715686.
The Materials Project. Materials Data on W17O47 by Materials Project. United States. doi:https://doi.org/10.17188/1715686
The Materials Project. 2019. "Materials Data on W17O47 by Materials Project". United States. doi:https://doi.org/10.17188/1715686. https://www.osti.gov/servlets/purl/1715686. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1715686,
title = {Materials Data on W17O47 by Materials Project},
author = {The Materials Project},
abstractNote = {W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of W–O bond distances ranging from 1.93–2.15 Å. In the second W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. In the third W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of W–O bond distances ranging from 1.86–2.17 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the fifth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of W–O bond distances ranging from 1.83–2.07 Å. In the sixth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.14 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms.},
doi = {10.17188/1715686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}