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Title: Materials Data on Fe3Pb(SO7)2 by Materials Project

Abstract

Fe3Pb(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (1.88 Å) and two longer (2.12 Å) Fe–O bond lengths. Pb is bonded to twelve O atoms to form distorted PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.78 Å) and six longer (2.86 Å) Pb–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Pb, and one S atom. Inmore » the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and one Pb atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1189324
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; Fe3Pb(SO7)2; Fe-O-Pb-S
OSTI Identifier:
1684348
DOI:
https://doi.org/10.17188/1684348

Citation Formats

The Materials Project. Materials Data on Fe3Pb(SO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684348.
The Materials Project. Materials Data on Fe3Pb(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684348
The Materials Project. 2020. "Materials Data on Fe3Pb(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684348. https://www.osti.gov/servlets/purl/1684348. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684348,
title = {Materials Data on Fe3Pb(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Pb(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (1.88 Å) and two longer (2.12 Å) Fe–O bond lengths. Pb is bonded to twelve O atoms to form distorted PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.78 Å) and six longer (2.86 Å) Pb–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Pb, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and one Pb atom.},
doi = {10.17188/1684348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}