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

Title: Materials Data on V4O7 by Materials Project

Abstract

V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent VO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.95–2.33 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of V–O bond distances ranging from 1.84–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 pentagonal pyramid, corners with four equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. There are a spread of V–O bondmore » distances ranging from 1.98–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fifth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one O2- atom. The O–O bond length is 1.51 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.50+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1179536
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; V4O7; O-V
OSTI Identifier:
1651598
DOI:
https://doi.org/10.17188/1651598

Citation Formats

The Materials Project. Materials Data on V4O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651598.
The Materials Project. Materials Data on V4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1651598
The Materials Project. 2019. "Materials Data on V4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1651598. https://www.osti.gov/servlets/purl/1651598. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1651598,
title = {Materials Data on V4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent VO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.95–2.33 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of V–O bond distances ranging from 1.84–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 pentagonal pyramid, corners with four equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fifth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one O2- atom. The O–O bond length is 1.51 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.50+ and one O2- atom.},
doi = {10.17188/1651598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}