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Title: Materials Data on Ta3V7Si6 by Materials Project

Abstract

Ta3V7Si6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta3+ is bonded to five Si4- atoms to form TaSi5 trigonal bipyramids that share corners with eight equivalent TaSi5 trigonal bipyramids and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. There are two inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 8-coordinate geometry to two equivalent V+2.14+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) V–V bond lengths. There are three shorter (2.53 Å) and three longer (2.56 Å) V–Si bond lengths. In the second V+2.14+ site, V+2.14+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent VSi5 trigonal bipyramids and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ta3+ and seven V+2.14+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ta3+ and six V+2.14+ atoms.

Publication Date:
Other Number(s):
mp-1218038
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; Ta3V7Si6; Si-Ta-V
OSTI Identifier:
1728793
DOI:
https://doi.org/10.17188/1728793

Citation Formats

The Materials Project. Materials Data on Ta3V7Si6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728793.
The Materials Project. Materials Data on Ta3V7Si6 by Materials Project. United States. doi:https://doi.org/10.17188/1728793
The Materials Project. 2020. "Materials Data on Ta3V7Si6 by Materials Project". United States. doi:https://doi.org/10.17188/1728793. https://www.osti.gov/servlets/purl/1728793. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728793,
title = {Materials Data on Ta3V7Si6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3V7Si6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta3+ is bonded to five Si4- atoms to form TaSi5 trigonal bipyramids that share corners with eight equivalent TaSi5 trigonal bipyramids and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. There are two inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 8-coordinate geometry to two equivalent V+2.14+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) V–V bond lengths. There are three shorter (2.53 Å) and three longer (2.56 Å) V–Si bond lengths. In the second V+2.14+ site, V+2.14+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent VSi5 trigonal bipyramids and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ta3+ and seven V+2.14+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ta3+ and six V+2.14+ atoms.},
doi = {10.17188/1728793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}