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Title: Materials Data on TcO3F by Materials Project

Abstract

TcO3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TcO3F sheet oriented in the (1, 0, 0) direction. Tc7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Tc–O bond distances ranging from 1.70–2.38 Å. There are one shorter (2.07 Å) and one longer (2.19 Å) Tc–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tc7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a distorted water-like geometry to two equivalent Tc7+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555390
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; TcO3F; F-O-Tc
OSTI Identifier:
1268778
DOI:
10.17188/1268778

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TcO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268778.
Persson, Kristin, & Project, Materials. Materials Data on TcO3F by Materials Project. United States. doi:10.17188/1268778.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TcO3F by Materials Project". United States. doi:10.17188/1268778. https://www.osti.gov/servlets/purl/1268778. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268778,
title = {Materials Data on TcO3F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TcO3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TcO3F sheet oriented in the (1, 0, 0) direction. Tc7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Tc–O bond distances ranging from 1.70–2.38 Å. There are one shorter (2.07 Å) and one longer (2.19 Å) Tc–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tc7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a distorted water-like geometry to two equivalent Tc7+ atoms.},
doi = {10.17188/1268778},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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