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Title: Materials Data on TeOF2 by Materials Project

Abstract

TeOF2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one TeOF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Te–O bond length. There are one shorter (1.96 Å) and one longer (2.10 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are a spread of Te–F bond distances ranging from 1.95–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in amore » single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Te4+ atoms.« less

Publication Date:
Other Number(s):
mp-558387
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; TeOF2; F-O-Te
OSTI Identifier:
1270315
DOI:
https://doi.org/10.17188/1270315

Citation Formats

The Materials Project. Materials Data on TeOF2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270315.
The Materials Project. Materials Data on TeOF2 by Materials Project. United States. doi:https://doi.org/10.17188/1270315
The Materials Project. 2020. "Materials Data on TeOF2 by Materials Project". United States. doi:https://doi.org/10.17188/1270315. https://www.osti.gov/servlets/purl/1270315. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270315,
title = {Materials Data on TeOF2 by Materials Project},
author = {The Materials Project},
abstractNote = {TeOF2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one TeOF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Te–O bond length. There are one shorter (1.96 Å) and one longer (2.10 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are a spread of Te–F bond distances ranging from 1.95–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Te4+ atoms.},
doi = {10.17188/1270315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}