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Title: Materials Data on Fe2(TeO3)3 by Materials Project

Abstract

Fe2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted face-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth O2- site, O2- ismore » bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Te4+ atoms.« less

Publication Date:
Other Number(s):
mp-540592
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; Fe2(TeO3)3; Fe-O-Te
OSTI Identifier:
1264408
DOI:
10.17188/1264408

Citation Formats

The Materials Project. Materials Data on Fe2(TeO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1264408.
The Materials Project. Materials Data on Fe2(TeO3)3 by Materials Project. United States. doi:10.17188/1264408.
The Materials Project. 2020. "Materials Data on Fe2(TeO3)3 by Materials Project". United States. doi:10.17188/1264408. https://www.osti.gov/servlets/purl/1264408. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1264408,
title = {Materials Data on Fe2(TeO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted face-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Te4+ atoms.},
doi = {10.17188/1264408},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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