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Title: Materials Data on Fe3Te3ClO10 by Materials Project

Abstract

Fe3Te3O10Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.99 Å. The Te–Cl bond length is 2.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. Theremore » are a spread of Te–O bond distances ranging from 1.86–1.97 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. The Te–Cl bond length is 2.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.« less

Publication Date:
Other Number(s):
mp-1200464
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; Fe3Te3ClO10; Cl-Fe-O-Te
OSTI Identifier:
1652740
DOI:
https://doi.org/10.17188/1652740

Citation Formats

The Materials Project. Materials Data on Fe3Te3ClO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652740.
The Materials Project. Materials Data on Fe3Te3ClO10 by Materials Project. United States. doi:https://doi.org/10.17188/1652740
The Materials Project. 2020. "Materials Data on Fe3Te3ClO10 by Materials Project". United States. doi:https://doi.org/10.17188/1652740. https://www.osti.gov/servlets/purl/1652740. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652740,
title = {Materials Data on Fe3Te3ClO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Te3O10Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.99 Å. The Te–Cl bond length is 2.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.97 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. The Te–Cl bond length is 2.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.},
doi = {10.17188/1652740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}