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Title: Materials Data on Tc(I3O)2 by Materials Project

Abstract

Tc(OI3)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Tc(OI3)2 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.81 Å. In the second Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded inmore » a bent 120 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) O–I bond lengths. There are twelve inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the second I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the third I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fourth I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the seventh I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eighth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the ninth I site, I is bonded in a distorted bent 120 degrees geometry to one Tc4+ and one O2- atom. In the tenth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eleventh I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom. In the twelfth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1179242
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; Tc(I3O)2; I-O-Tc
OSTI Identifier:
1680620
DOI:
https://doi.org/10.17188/1680620

Citation Formats

The Materials Project. Materials Data on Tc(I3O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680620.
The Materials Project. Materials Data on Tc(I3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680620
The Materials Project. 2020. "Materials Data on Tc(I3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680620. https://www.osti.gov/servlets/purl/1680620. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680620,
title = {Materials Data on Tc(I3O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tc(OI3)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Tc(OI3)2 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.81 Å. In the second Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) O–I bond lengths. There are twelve inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the second I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the third I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fourth I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the seventh I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eighth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the ninth I site, I is bonded in a distorted bent 120 degrees geometry to one Tc4+ and one O2- atom. In the tenth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eleventh I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom. In the twelfth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom.},
doi = {10.17188/1680620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}