Materials Data on TcBi3O8 by Materials Project

doi:10.17188/1267900

Title: Materials Data on TcBi3O8 by Materials Project

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Abstract

TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 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 trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-30

Other Number(s):: mp-554435

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; TcBi3O8; Bi-O-Tc

OSTI Identifier:: 1267900

DOI:: https://doi.org/10.17188/1267900

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                    The Materials Project. Materials Data on TcBi3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267900.

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                    The Materials Project. Materials Data on TcBi3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267900

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                    The Materials Project. 2020.  
"Materials Data on TcBi3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267900.  https://www.osti.gov/servlets/purl/1267900. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1267900,

  title        = {Materials Data on TcBi3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 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 trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and three equivalent Bi3+ atoms.},

  doi          = {10.17188/1267900},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1267900

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