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Title: Materials Data on VSiNi by Materials Project

Abstract

VNiSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are three shorter (2.65 Å) and two longer (2.75 Å) V–Si bond lengths. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.69–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are three shorter (2.26 Å) and one longer (2.33 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent Si4- atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Ni2+ atoms to form SiV6Ni6 cuboctahedra that share corners with fourteen SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with four equivalent SiV6Si4Ni2 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalentmore » Ni2+, and four Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with eight SiV6Si4Ni2 cuboctahedra, edges with two equivalent SiV6Si4Ni2 cuboctahedra, and faces with ten SiV6Ni6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.29–2.46 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four equivalent Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with six SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with eight equivalent SiV6Si4Ni2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1216307
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; VSiNi; Ni-Si-V
OSTI Identifier:
1727101
DOI:
https://doi.org/10.17188/1727101

Citation Formats

The Materials Project. Materials Data on VSiNi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727101.
The Materials Project. Materials Data on VSiNi by Materials Project. United States. doi:https://doi.org/10.17188/1727101
The Materials Project. 2020. "Materials Data on VSiNi by Materials Project". United States. doi:https://doi.org/10.17188/1727101. https://www.osti.gov/servlets/purl/1727101. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1727101,
title = {Materials Data on VSiNi by Materials Project},
author = {The Materials Project},
abstractNote = {VNiSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are three shorter (2.65 Å) and two longer (2.75 Å) V–Si bond lengths. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.69–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are three shorter (2.26 Å) and one longer (2.33 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent Si4- atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Ni2+ atoms to form SiV6Ni6 cuboctahedra that share corners with fourteen SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with four equivalent SiV6Si4Ni2 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with eight SiV6Si4Ni2 cuboctahedra, edges with two equivalent SiV6Si4Ni2 cuboctahedra, and faces with ten SiV6Ni6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.29–2.46 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four equivalent Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with six SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with eight equivalent SiV6Si4Ni2 cuboctahedra.},
doi = {10.17188/1727101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}