Materials Data on Tc4Br7O by Materials Project

doi:10.17188/1745014

Title: Materials Data on Tc4Br7O by Materials Project

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Abstract

Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1179410

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; Tc4Br7O; Br-O-Tc

OSTI Identifier:: 1745014

DOI:: https://doi.org/10.17188/1745014

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                    The Materials Project. Materials Data on Tc4Br7O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745014.

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                    The Materials Project. Materials Data on Tc4Br7O by Materials Project.  United States.  doi:https://doi.org/10.17188/1745014

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                    The Materials Project. 2020.  
"Materials Data on Tc4Br7O by Materials Project".  United States.  doi:https://doi.org/10.17188/1745014.  https://www.osti.gov/servlets/purl/1745014. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745014,

  title        = {Materials Data on Tc4Br7O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.25+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms.},

  doi          = {10.17188/1745014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745014

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