DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zr4Fe4Si7 by Materials Project

Abstract

Zr4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to seven Si+2.86- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, faces with four equivalent FeSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Zr–Si bond distances ranging from 2.76–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to seven Si+2.86- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, faces with four equivalent FeSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Si bond distances ranging from 2.79–2.86 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 ZrSi7 pentagonal bipyramids, edges with three equivalent FeSi6 octahedra, faces with two equivalent FeSi6 octahedra, and facesmore » with four ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Fe–Si bond distances ranging from 2.39–2.42 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Zr2+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Zr2+, four equivalent Fe3+, and one Si+2.86- atom. The Si–Si bond length is 2.39 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Zr2+ and four equivalent Fe3+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Zr2+ and four equivalent Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17435
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; Zr4Fe4Si7; Fe-Si-Zr
OSTI Identifier:
1192505
DOI:
https://doi.org/10.17188/1192505

Citation Formats

The Materials Project. Materials Data on Zr4Fe4Si7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192505.
The Materials Project. Materials Data on Zr4Fe4Si7 by Materials Project. United States. doi:https://doi.org/10.17188/1192505
The Materials Project. 2020. "Materials Data on Zr4Fe4Si7 by Materials Project". United States. doi:https://doi.org/10.17188/1192505. https://www.osti.gov/servlets/purl/1192505. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192505,
title = {Materials Data on Zr4Fe4Si7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to seven Si+2.86- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, faces with four equivalent FeSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Zr–Si bond distances ranging from 2.76–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to seven Si+2.86- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, faces with four equivalent FeSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Si bond distances ranging from 2.79–2.86 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 ZrSi7 pentagonal bipyramids, edges with three equivalent FeSi6 octahedra, faces with two equivalent FeSi6 octahedra, and faces with four ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Fe–Si bond distances ranging from 2.39–2.42 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Zr2+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Zr2+, four equivalent Fe3+, and one Si+2.86- atom. The Si–Si bond length is 2.39 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Zr2+ and four equivalent Fe3+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Zr2+ and four equivalent Fe3+ atoms.},
doi = {10.17188/1192505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}