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Title: Materials Data on V6O11 by Materials Project

Abstract

V6O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atomsmore » to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of V–O bond distances ranging from 1.75–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-849537
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; V6O11; O-V
OSTI Identifier:
1308326
DOI:
https://doi.org/10.17188/1308326

Citation Formats

The Materials Project. Materials Data on V6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308326.
The Materials Project. Materials Data on V6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1308326
The Materials Project. 2020. "Materials Data on V6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1308326. https://www.osti.gov/servlets/purl/1308326. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1308326,
title = {Materials Data on V6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {V6O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of V–O bond distances ranging from 1.75–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.},
doi = {10.17188/1308326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}