Materials Data on Ti3Os by Materials Project

doi:10.17188/1311077

Title: Materials Data on Ti3Os by Materials Project

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Abstract

Ti3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Os4 tetrahedra. All Ti–Ti bond lengths are 2.73 Å. All Ti–Os bond lengths are 2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Os atoms. All Ti–Os bond lengths are 3.16 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-865899

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; Ti3Os; Os-Ti

OSTI Identifier:: 1311077

DOI:: https://doi.org/10.17188/1311077

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                    The Materials Project. Materials Data on Ti3Os by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311077.

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                    The Materials Project. Materials Data on Ti3Os by Materials Project.  United States.  doi:https://doi.org/10.17188/1311077

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                    The Materials Project. 2020.  
"Materials Data on Ti3Os by Materials Project".  United States.  doi:https://doi.org/10.17188/1311077.  https://www.osti.gov/servlets/purl/1311077. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1311077,

  title        = {Materials Data on Ti3Os by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Os4 tetrahedra. All Ti–Ti bond lengths are 2.73 Å. All Ti–Os bond lengths are 2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Os atoms. All Ti–Os bond lengths are 3.16 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.},

  doi          = {10.17188/1311077},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311077

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Materials Data on Ti3O by Materials Project

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Ti3O is Bismuth triodide-like structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two Ti3O sheets oriented in the (0, 0, 1) direction. Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.12 Å. O is bonded to six equivalent Ti atoms to form edge-sharing OTi6 octahedra.
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