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Title: Materials Data on NaV13O18 by Materials Project

Abstract

NaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three sodium molecules and one V13O18 framework. In the V13O18 framework, there are three inequivalent V+2.69+ sites. In the first V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the third V+2.69+ site, V+2.69+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All V–O bond lengths are 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.69+ atoms. In the second O2- site, O2- is bonded to five V+2.69+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids.more » In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.69+ atoms.« less

Publication Date:
Other Number(s):
mp-1101727
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; NaV13O18; Na-O-V
OSTI Identifier:
1682632
DOI:
https://doi.org/10.17188/1682632

Citation Formats

The Materials Project. Materials Data on NaV13O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682632.
The Materials Project. Materials Data on NaV13O18 by Materials Project. United States. doi:https://doi.org/10.17188/1682632
The Materials Project. 2020. "Materials Data on NaV13O18 by Materials Project". United States. doi:https://doi.org/10.17188/1682632. https://www.osti.gov/servlets/purl/1682632. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1682632,
title = {Materials Data on NaV13O18 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three sodium molecules and one V13O18 framework. In the V13O18 framework, there are three inequivalent V+2.69+ sites. In the first V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the third V+2.69+ site, V+2.69+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All V–O bond lengths are 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.69+ atoms. In the second O2- site, O2- is bonded to five V+2.69+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.69+ atoms.},
doi = {10.17188/1682632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}