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Title: Materials Data on InTeClO3 by Materials Project

Abstract

InTeO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Cl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form InCl2O4 octahedra that share corners with six equivalent TeO5 square pyramids and edges with two equivalent InCl2O4 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) In–Cl bond lengths. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with six equivalent InCl2O4 octahedra and edges with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.92–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Cl1- ismore » bonded in an L-shaped geometry to two equivalent In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-557992
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; InTeClO3; Cl-In-O-Te
OSTI Identifier:
1270112
DOI:
https://doi.org/10.17188/1270112

Citation Formats

The Materials Project. Materials Data on InTeClO3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1270112.
The Materials Project. Materials Data on InTeClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1270112
The Materials Project. 2017. "Materials Data on InTeClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1270112. https://www.osti.gov/servlets/purl/1270112. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1270112,
title = {Materials Data on InTeClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {InTeO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Cl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form InCl2O4 octahedra that share corners with six equivalent TeO5 square pyramids and edges with two equivalent InCl2O4 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) In–Cl bond lengths. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with six equivalent InCl2O4 octahedra and edges with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.92–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.},
doi = {10.17188/1270112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}