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Title: Materials Data on AlV2O4 by Materials Project

Abstract

AlV2O4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.16 Å. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.10 Å. In the third V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six AlO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bondedmore » to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.79 Å) and one longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1040497
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; AlV2O4; Al-O-V
OSTI Identifier:
1406097
DOI:
10.17188/1406097

Citation Formats

The Materials Project. Materials Data on AlV2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1406097.
The Materials Project. Materials Data on AlV2O4 by Materials Project. United States. doi:10.17188/1406097.
The Materials Project. 2020. "Materials Data on AlV2O4 by Materials Project". United States. doi:10.17188/1406097. https://www.osti.gov/servlets/purl/1406097. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1406097,
title = {Materials Data on AlV2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {AlV2O4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.16 Å. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.10 Å. In the third V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six AlO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.79 Å) and one longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom.},
doi = {10.17188/1406097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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