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

Title: Materials Data on V3MoO6 by Materials Project

Abstract

V3MoO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent MoO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are three shorter (2.04 Å) and three longer (2.09 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent MoO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are three shorter (2.03 Å) and three longer (2.13 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shortermore » (2.02 Å) and three longer (2.14 Å) V–O bond lengths. Mo2+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are three shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Mo2+ atom to form a mixture of distorted edge and corner-sharing OV3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.33+ and one Mo2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1216518
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; V3MoO6; Mo-O-V
OSTI Identifier:
1732350
DOI:
https://doi.org/10.17188/1732350

Citation Formats

The Materials Project. Materials Data on V3MoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732350.
The Materials Project. Materials Data on V3MoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1732350
The Materials Project. 2020. "Materials Data on V3MoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1732350. https://www.osti.gov/servlets/purl/1732350. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1732350,
title = {Materials Data on V3MoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {V3MoO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent MoO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are three shorter (2.04 Å) and three longer (2.09 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent MoO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are three shorter (2.03 Å) and three longer (2.13 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.02 Å) and three longer (2.14 Å) V–O bond lengths. Mo2+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are three shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Mo2+ atom to form a mixture of distorted edge and corner-sharing OV3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.33+ and one Mo2+ atom.},
doi = {10.17188/1732350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}