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

Title: Materials Data on Fe3Sb2(BrO)4 by Materials Project

Abstract

Fe3Sb2(OBr)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Fe3Sb2(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Fe–O bond lengths are 2.00 Å. Both Fe–Br bond lengths are 2.68 Å. Sb+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+1.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sb+1.50+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinatemore » geometry to three Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194355
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; Fe3Sb2(BrO)4; Br-Fe-O-Sb
OSTI Identifier:
1745863
DOI:
https://doi.org/10.17188/1745863

Citation Formats

The Materials Project. Materials Data on Fe3Sb2(BrO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745863.
The Materials Project. Materials Data on Fe3Sb2(BrO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1745863
The Materials Project. 2020. "Materials Data on Fe3Sb2(BrO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1745863. https://www.osti.gov/servlets/purl/1745863. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745863,
title = {Materials Data on Fe3Sb2(BrO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Sb2(OBr)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Fe3Sb2(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Fe–O bond lengths are 2.00 Å. Both Fe–Br bond lengths are 2.68 Å. Sb+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+1.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sb+1.50+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ atom.},
doi = {10.17188/1745863},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}