Materials Data on Ti5(FeSb)4 by Materials Project

doi:10.17188/1718368

Title: Materials Data on Ti5(FeSb)4 by Materials Project

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Abstract

Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to four Fe and six Sb atoms. There are one shorter (2.49 Å) and three longer (2.62 Å) Ti–Fe bond lengths. There are three shorter (2.95 Å) and three longer (2.99 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ti, four Fe, and six Sb atoms. The Ti–Ti bond length is 2.79 Å. There are one shorter (2.31 Å) and three longer (2.71 Å) Ti–Fe bond lengths. There are three shorter (2.93 Å) and three longer (2.96 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to three equivalent Ti, four Fe, and three equivalent Sb atoms. All Ti–Ti bond lengths are 2.68 Å. There are three shorter (2.52 Å) and one longer (2.72 Å) Ti–Fe bond lengths. All Ti–Sb bond lengths are 2.98 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to four Fe and six Sb atoms. There are three shorter (2.59 Å) and one longermore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1217260

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-Sb-Ti; Ti5(FeSb)4; crystal structure

OSTI Identifier:: 1718368

DOI:: https://doi.org/10.17188/1718368

Citation Formats


                    Materials Data on Ti5(FeSb)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718368.

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                    Materials Data on Ti5(FeSb)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718368

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                    2019.  
"Materials Data on Ti5(FeSb)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718368.  https://www.osti.gov/servlets/purl/1718368. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1718368,

  title        = {Materials Data on Ti5(FeSb)4 by Materials Project},

  
  abstractNote = {Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to four Fe and six Sb atoms. There are one shorter (2.49 Å) and three longer (2.62 Å) Ti–Fe bond lengths. There are three shorter (2.95 Å) and three longer (2.99 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ti, four Fe, and six Sb atoms. The Ti–Ti bond length is 2.79 Å. There are one shorter (2.31 Å) and three longer (2.71 Å) Ti–Fe bond lengths. There are three shorter (2.93 Å) and three longer (2.96 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to three equivalent Ti, four Fe, and three equivalent Sb atoms. All Ti–Ti bond lengths are 2.68 Å. There are three shorter (2.52 Å) and one longer (2.72 Å) Ti–Fe bond lengths. All Ti–Sb bond lengths are 2.98 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to four Fe and six Sb atoms. There are three shorter (2.59 Å) and one longer (2.81 Å) Ti–Fe bond lengths. There are three shorter (2.95 Å) and three longer (2.97 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Fe, and four Sb atoms. There are three shorter (2.93 Å) and three longer (2.98 Å) Ti–Fe bond lengths. All Ti–Sb bond lengths are 2.72 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are one shorter (2.46 Å) and three longer (2.59 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 8-coordinate geometry to seven Ti and four Sb atoms. There are three shorter (2.52 Å) and one longer (2.69 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to seven Ti and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.73 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Ti and four Fe atoms. In the second Sb site, Sb is bonded in a 11-coordinate geometry to seven Ti and four Fe atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to six Ti and four Fe atoms. In the fourth Sb site, Sb is bonded in a 10-coordinate geometry to six Ti and four Fe atoms.},

  doi          = {10.17188/1718368},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1718368

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