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Title: Materials Data on V6Si5 by Materials Project

Abstract

V6Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share corners with two equivalent VSi7 pentagonal bipyramids, corners with six equivalent VSi6 pentagonal pyramids, an edgeedge with one VSi7 pentagonal bipyramid, and faces with four equivalent VSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.55–2.70 Å. In the second V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) V–V bond lengths. There are four shorter (2.53 Å) and two longer (2.77 Å) V–Si bond lengths. In the third V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. Both V–V bond lengths are 2.47 Å. There are a spread of V–Si bond distances ranging from 2.43–2.66 Å. In the fourth V2+ site, V2+ is bonded to six Si+2.40- atoms to form distorted VSi6 pentagonal pyramids that share corners with three equivalent VSi7 pentagonal bipyramids, corners with three equivalent VSi6 pentagonal pyramids,more » edges with two equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi7 pentagonal bipyramids, and a faceface with one VSi6 pentagonal pyramid. There are a spread of V–Si bond distances ranging from 2.54–2.58 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine V2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to eight V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six V2+ and two equivalent Si+2.40- atoms. There are one shorter (2.39 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to seven V2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1191287
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; V6Si5; Si-V
OSTI Identifier:
1683191
DOI:
https://doi.org/10.17188/1683191

Citation Formats

The Materials Project. Materials Data on V6Si5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683191.
The Materials Project. Materials Data on V6Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1683191
The Materials Project. 2019. "Materials Data on V6Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1683191. https://www.osti.gov/servlets/purl/1683191. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1683191,
title = {Materials Data on V6Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {V6Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share corners with two equivalent VSi7 pentagonal bipyramids, corners with six equivalent VSi6 pentagonal pyramids, an edgeedge with one VSi7 pentagonal bipyramid, and faces with four equivalent VSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.55–2.70 Å. In the second V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) V–V bond lengths. There are four shorter (2.53 Å) and two longer (2.77 Å) V–Si bond lengths. In the third V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. Both V–V bond lengths are 2.47 Å. There are a spread of V–Si bond distances ranging from 2.43–2.66 Å. In the fourth V2+ site, V2+ is bonded to six Si+2.40- atoms to form distorted VSi6 pentagonal pyramids that share corners with three equivalent VSi7 pentagonal bipyramids, corners with three equivalent VSi6 pentagonal pyramids, edges with two equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi7 pentagonal bipyramids, and a faceface with one VSi6 pentagonal pyramid. There are a spread of V–Si bond distances ranging from 2.54–2.58 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine V2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to eight V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six V2+ and two equivalent Si+2.40- atoms. There are one shorter (2.39 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to seven V2+ atoms.},
doi = {10.17188/1683191},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}