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Title: Materials Data on Na3VS4 by Materials Project

Abstract

Na3VS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with eight equivalent NaS7 pentagonal bipyramids, corners with two equivalent VS4 tetrahedra, edges with six NaS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, and edges with two equivalent VS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.89–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.11 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS6 octahedra, a cornercorner with one NaS7 pentagonal bipyramid, corners with four equivalent VS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with three equivalent NaS7 pentagonal bipyramids, an edgeedge with one VS4 tetrahedra, and a faceface with one NaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Na–S bond distances ranging from 2.85–2.93 Å. In the fourth Na1+ site, Na1+ ismore » bonded to seven S2- atoms to form distorted NaS7 pentagonal bipyramids that share corners with five NaS6 octahedra, corners with two equivalent NaS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, edges with four NaS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, edges with three equivalent VS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Na–S bond distances ranging from 2.98–3.29 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five NaS6 octahedra, a cornercorner with one NaS7 pentagonal bipyramid, edges with two NaS6 octahedra, and edges with three equivalent NaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–78°. There are a spread of V–S bond distances ranging from 2.15–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SNa5V octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29143
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; Na3VS4; Na-S-V
OSTI Identifier:
1203274
DOI:
https://doi.org/10.17188/1203274

Citation Formats

The Materials Project. Materials Data on Na3VS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1203274.
The Materials Project. Materials Data on Na3VS4 by Materials Project. United States. doi:https://doi.org/10.17188/1203274
The Materials Project. 2017. "Materials Data on Na3VS4 by Materials Project". United States. doi:https://doi.org/10.17188/1203274. https://www.osti.gov/servlets/purl/1203274. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1203274,
title = {Materials Data on Na3VS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3VS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with eight equivalent NaS7 pentagonal bipyramids, corners with two equivalent VS4 tetrahedra, edges with six NaS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, and edges with two equivalent VS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.89–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.11 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS6 octahedra, a cornercorner with one NaS7 pentagonal bipyramid, corners with four equivalent VS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with three equivalent NaS7 pentagonal bipyramids, an edgeedge with one VS4 tetrahedra, and a faceface with one NaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Na–S bond distances ranging from 2.85–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to seven S2- atoms to form distorted NaS7 pentagonal bipyramids that share corners with five NaS6 octahedra, corners with two equivalent NaS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, edges with four NaS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, edges with three equivalent VS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Na–S bond distances ranging from 2.98–3.29 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five NaS6 octahedra, a cornercorner with one NaS7 pentagonal bipyramid, edges with two NaS6 octahedra, and edges with three equivalent NaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–78°. There are a spread of V–S bond distances ranging from 2.15–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SNa5V octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom.},
doi = {10.17188/1203274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}