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

Title: Materials Data on Fe2Te4ClO12 by Materials Project

Abstract

Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ 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 1.88–1.96 Å. The Te–Cl bond length is 3.11 Å. In the second Te5+ site, Te5+ is bonded in a distorted see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.02 Å. The Te–Cl bond length is 3.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te5+ andmore » two equivalent Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.35 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Te5+ atom. Cl1- is bonded in a 12-coordinate geometry to four Te5+ and ten O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1188722
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; Fe2Te4ClO12; Cl-Fe-O-Te
OSTI Identifier:
1736415
DOI:
https://doi.org/10.17188/1736415

Citation Formats

The Materials Project. Materials Data on Fe2Te4ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736415.
The Materials Project. Materials Data on Fe2Te4ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1736415
The Materials Project. 2020. "Materials Data on Fe2Te4ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1736415. https://www.osti.gov/servlets/purl/1736415. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1736415,
title = {Materials Data on Fe2Te4ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ 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 1.88–1.96 Å. The Te–Cl bond length is 3.11 Å. In the second Te5+ site, Te5+ is bonded in a distorted see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.02 Å. The Te–Cl bond length is 3.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te5+ and two equivalent Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.35 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Te5+ atom. Cl1- is bonded in a 12-coordinate geometry to four Te5+ and ten O2- atoms.},
doi = {10.17188/1736415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}