Materials Data on Tc(I3O)2 by Materials Project

doi:10.17188/1730685

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

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Abstract

Tc(OI3)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two Tc(OI3)2 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded in an octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.64–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.99 Å) and one longer (2.10 Å) O–I bond lengths. There are six 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 distorted single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to one Tc4+ and two O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1179137

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; Tc(I3O)2; I-O-Tc

OSTI Identifier:: 1730685

DOI:: https://doi.org/10.17188/1730685

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                    The Materials Project. Materials Data on Tc(I3O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730685.

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                    The Materials Project. Materials Data on Tc(I3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730685

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                    The Materials Project. 2020.  
"Materials Data on Tc(I3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730685.  https://www.osti.gov/servlets/purl/1730685. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1730685,

  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 two Tc(OI3)2 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded in an octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.64–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.99 Å) and one longer (2.10 Å) O–I bond lengths. There are six 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 distorted single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to one Tc4+ and two O2- atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom.},

  doi          = {10.17188/1730685},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730685

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Materials Data on Tc(I3O)2 by Materials Project

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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,more »« less
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