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Title: Materials Data on TcO2F3 by Materials Project

Abstract

TcO2F3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TcO2F3 ribbon oriented in the (1, 1, 1) direction. there are four inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the second Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. In the third Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the fourth Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tiltmore » angles range from 0–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.14 Å. There are eight 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 single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tc7+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28804
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; TcO2F3; F-O-Tc
OSTI Identifier:
1202858
DOI:
https://doi.org/10.17188/1202858

Citation Formats

The Materials Project. Materials Data on TcO2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202858.
The Materials Project. Materials Data on TcO2F3 by Materials Project. United States. doi:https://doi.org/10.17188/1202858
The Materials Project. 2020. "Materials Data on TcO2F3 by Materials Project". United States. doi:https://doi.org/10.17188/1202858. https://www.osti.gov/servlets/purl/1202858. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202858,
title = {Materials Data on TcO2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {TcO2F3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TcO2F3 ribbon oriented in the (1, 1, 1) direction. there are four inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the second Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. In the third Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the fourth Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.14 Å. There are eight 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 single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tc7+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.},
doi = {10.17188/1202858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}