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Title: Materials Data on V5O12 by Materials Project

Abstract

V5O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the second V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the third V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778252
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; V5O12; O-V
OSTI Identifier:
1305486
DOI:
10.17188/1305486

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305486.
Persson, Kristin, & Project, Materials. Materials Data on V5O12 by Materials Project. United States. doi:10.17188/1305486.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V5O12 by Materials Project". United States. doi:10.17188/1305486. https://www.osti.gov/servlets/purl/1305486. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305486,
title = {Materials Data on V5O12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {V5O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the second V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the third V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.},
doi = {10.17188/1305486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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