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Title: Materials Data on Nb4Fe4Si7 by Materials Project

Abstract

Nb4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+2.86- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent FeSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–Si bond distances ranging from 2.67–2.83 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+2.86- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent FeSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Nb–Si bond distances ranging from 2.65–2.83 Å. Fe3+ is bonded to six Si+2.86- atoms to form distorted FeSi6 octahedra that share corners with six equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent FeSi6 octahedra, faces with two equivalent FeSi6 octahedra, and facesmore » with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–37°. There are two shorter (2.31 Å) and four longer (2.36 Å) Fe–Si bond lengths. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Fe3+, and one Si+2.86- atom. The Si–Si bond length is 2.38 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Fe3+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1192618
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; Nb4Fe4Si7; Fe-Nb-Si
OSTI Identifier:
1662548
DOI:
https://doi.org/10.17188/1662548

Citation Formats

The Materials Project. Materials Data on Nb4Fe4Si7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662548.
The Materials Project. Materials Data on Nb4Fe4Si7 by Materials Project. United States. doi:https://doi.org/10.17188/1662548
The Materials Project. 2020. "Materials Data on Nb4Fe4Si7 by Materials Project". United States. doi:https://doi.org/10.17188/1662548. https://www.osti.gov/servlets/purl/1662548. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1662548,
title = {Materials Data on Nb4Fe4Si7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+2.86- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent FeSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–Si bond distances ranging from 2.67–2.83 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+2.86- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent FeSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Nb–Si bond distances ranging from 2.65–2.83 Å. Fe3+ is bonded to six Si+2.86- atoms to form distorted FeSi6 octahedra that share corners with six equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent FeSi6 octahedra, faces with two equivalent FeSi6 octahedra, and faces with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–37°. There are two shorter (2.31 Å) and four longer (2.36 Å) Fe–Si bond lengths. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Fe3+, and one Si+2.86- atom. The Si–Si bond length is 2.38 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Fe3+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Fe3+ atoms.},
doi = {10.17188/1662548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}