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Title: Materials Data on Nb12WO33 by Materials Project

Abstract

WNb12O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–33°.more » There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 1.85–2.12 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.34 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-704637
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; Nb12WO33; Nb-O-W
OSTI Identifier:
1285756
DOI:
https://doi.org/10.17188/1285756

Citation Formats

The Materials Project. Materials Data on Nb12WO33 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285756.
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The Materials Project. Materials Data on Nb12WO33 by Materials Project. United States. doi:https://doi.org/10.17188/1285756
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The Materials Project. 2020. "Materials Data on Nb12WO33 by Materials Project". United States. doi:https://doi.org/10.17188/1285756. https://www.osti.gov/servlets/purl/1285756. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1285756,
title = {Materials Data on Nb12WO33 by Materials Project},
author = {The Materials Project},
abstractNote = {WNb12O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 1.85–2.12 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.34 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.},
doi = {10.17188/1285756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1285756
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