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Title: Materials Data on Nb2SiAs2 by Materials Project

Abstract

Nb2SiAs2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded in a linear geometry to one Si4- and one As3- atom. The Nb–Si bond length is 2.57 Å. The Nb–As bond length is 2.77 Å. Si4- is bonded to two equivalent Nb5+ and four equivalent Si4- atoms to form distorted SiNb2Si4 octahedra that share corners with two equivalent AsNbAs5 octahedra, corners with four equivalent SiNb2Si4 octahedra, and edges with four equivalent SiNb2Si4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Si–Si bond lengths are 2.70 Å. As3- is bonded to one Nb5+ and five equivalent As3- atoms to form distorted AsNbAs5 octahedra that share a cornercorner with one SiNb2Si4 octahedra, corners with four equivalent AsNbAs5 octahedra, and edges with eight equivalent AsNbAs5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and one longer (2.82 Å) As–As bond lengths.

Authors:
Publication Date:
Other Number(s):
mp-1210105
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; Nb2SiAs2; As-Nb-Si
OSTI Identifier:
1732247
DOI:
https://doi.org/10.17188/1732247

Citation Formats

The Materials Project. Materials Data on Nb2SiAs2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732247.
The Materials Project. Materials Data on Nb2SiAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1732247
The Materials Project. 2019. "Materials Data on Nb2SiAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1732247. https://www.osti.gov/servlets/purl/1732247. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732247,
title = {Materials Data on Nb2SiAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2SiAs2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded in a linear geometry to one Si4- and one As3- atom. The Nb–Si bond length is 2.57 Å. The Nb–As bond length is 2.77 Å. Si4- is bonded to two equivalent Nb5+ and four equivalent Si4- atoms to form distorted SiNb2Si4 octahedra that share corners with two equivalent AsNbAs5 octahedra, corners with four equivalent SiNb2Si4 octahedra, and edges with four equivalent SiNb2Si4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Si–Si bond lengths are 2.70 Å. As3- is bonded to one Nb5+ and five equivalent As3- atoms to form distorted AsNbAs5 octahedra that share a cornercorner with one SiNb2Si4 octahedra, corners with four equivalent AsNbAs5 octahedra, and edges with eight equivalent AsNbAs5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and one longer (2.82 Å) As–As bond lengths.},
doi = {10.17188/1732247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}