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Title: Materials Data on Te4As2I2O by Materials Project

Abstract

As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ ismore » bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.« less

Publication Date:
Other Number(s):
mp-1217461
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; Te4As2I2O; As-I-O-Te
OSTI Identifier:
1685589
DOI:
https://doi.org/10.17188/1685589

Citation Formats

The Materials Project. Materials Data on Te4As2I2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685589.
The Materials Project. Materials Data on Te4As2I2O by Materials Project. United States. doi:https://doi.org/10.17188/1685589
The Materials Project. 2020. "Materials Data on Te4As2I2O by Materials Project". United States. doi:https://doi.org/10.17188/1685589. https://www.osti.gov/servlets/purl/1685589. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685589,
title = {Materials Data on Te4As2I2O by Materials Project},
author = {The Materials Project},
abstractNote = {As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.},
doi = {10.17188/1685589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}