skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Nb12O29 by Materials Project

Abstract

Nb12O29 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.44 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the third Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. In the fourth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the fifth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the sixth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atomsmore » to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.93–2.23 Å. In the seventh Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.44 Å. In the eighth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the ninth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. In the tenth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the eleventh Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the twelfth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.83+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510554
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; Nb12O29; Nb-O
OSTI Identifier:
1262998
DOI:
10.17188/1262998

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb12O29 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262998.
Persson, Kristin, & Project, Materials. Materials Data on Nb12O29 by Materials Project. United States. doi:10.17188/1262998.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb12O29 by Materials Project". United States. doi:10.17188/1262998. https://www.osti.gov/servlets/purl/1262998. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1262998,
title = {Materials Data on Nb12O29 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb12O29 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.44 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the third Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. In the fourth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the fifth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the sixth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.93–2.23 Å. In the seventh Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.44 Å. In the eighth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the ninth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. In the tenth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the eleventh Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the twelfth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.83+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.},
doi = {10.17188/1262998},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: