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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 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with two equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and a faceface with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.81–2.22 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.91–2.24 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range frommore » 35–75°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, an edgeedge with one VO6 pentagonal pyramid, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-715493
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; V4O7; O-V
OSTI Identifier:
1287053
DOI:
https://doi.org/10.17188/1287053

Citation Formats

The Materials Project. Materials Data on V4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287053.
The Materials Project. Materials Data on V4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1287053
The Materials Project. 2020. "Materials Data on V4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1287053. https://www.osti.gov/servlets/purl/1287053. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1287053,
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 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with two equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and a faceface with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.81–2.22 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.91–2.24 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–75°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, an edgeedge with one VO6 pentagonal pyramid, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms.},
doi = {10.17188/1287053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}