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

Title: Materials Data on V5N4O by Materials Project

Abstract

V5N4O is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.11–2.24 Å. The V–O bond length is 2.22 Å. In the second V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.10–2.20 Å. The V–O bond length is 2.22 Å. In the third V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.11–2.20 Å. The V–O bond length is 2.23 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge andmore » corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–N bond distances ranging from 2.10–2.24 Å. The V–O bond length is 2.24 Å. In the fifth V+2.80+ site, V+2.80+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing VN4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–N bond distances ranging from 2.14–2.17 Å. Both V–O bond lengths are 2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. O2- is bonded to six V+2.80+ atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra, corners with four NV6 octahedra, and edges with twelve NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-691129
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; V5N4O; N-O-V
OSTI Identifier:
1284617
DOI:
10.17188/1284617

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V5N4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284617.
Persson, Kristin, & Project, Materials. Materials Data on V5N4O by Materials Project. United States. doi:10.17188/1284617.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V5N4O by Materials Project". United States. doi:10.17188/1284617. https://www.osti.gov/servlets/purl/1284617. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284617,
title = {Materials Data on V5N4O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {V5N4O is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.11–2.24 Å. The V–O bond length is 2.22 Å. In the second V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.10–2.20 Å. The V–O bond length is 2.22 Å. In the third V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.11–2.20 Å. The V–O bond length is 2.23 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–N bond distances ranging from 2.10–2.24 Å. The V–O bond length is 2.24 Å. In the fifth V+2.80+ site, V+2.80+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing VN4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–N bond distances ranging from 2.14–2.17 Å. Both V–O bond lengths are 2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. O2- is bonded to six V+2.80+ atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra, corners with four NV6 octahedra, and edges with twelve NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1284617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: