Materials Data on Ti4(FeSb)5 by Materials Project

doi:10.17188/1694683

Title: Materials Data on Ti4(FeSb)5 by Materials Project

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Abstract

Ti4(FeSb)5 is alpha-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Fe and three equivalent Sb atoms to form distorted TiFe3Sb3 octahedra that share corners with six equivalent FeSb6 octahedra, edges with six equivalent TiFe3Sb3 octahedra, and a faceface with one FeSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.91 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Sb atoms. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.92 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Sb atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–Sb bond lengths are 2.92 Å. In the fourth Ti site, Ti is bonded to three equivalent Fe and three equivalent Sb atoms to form distorted edge-sharing TiFe3Sb3 octahedra. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.89 Å. There are five inequivalent Fe sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1217622

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; Ti4(FeSb)5; Fe-Sb-Ti

OSTI Identifier:: 1694683

DOI:: https://doi.org/10.17188/1694683

Citation Formats


                    The Materials Project. Materials Data on Ti4(FeSb)5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694683.

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                    The Materials Project. Materials Data on Ti4(FeSb)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694683

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                    The Materials Project. 2019.  
"Materials Data on Ti4(FeSb)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694683.  https://www.osti.gov/servlets/purl/1694683. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1694683,

  title        = {Materials Data on Ti4(FeSb)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti4(FeSb)5 is alpha-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Fe and three equivalent Sb atoms to form distorted TiFe3Sb3 octahedra that share corners with six equivalent FeSb6 octahedra, edges with six equivalent TiFe3Sb3 octahedra, and a faceface with one FeSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.91 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Sb atoms. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.92 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Sb atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–Sb bond lengths are 2.92 Å. In the fourth Ti site, Ti is bonded to three equivalent Fe and three equivalent Sb atoms to form distorted edge-sharing TiFe3Sb3 octahedra. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sb atoms to form distorted FeSb6 octahedra that share corners with six equivalent TiFe3Sb3 octahedra, edges with six equivalent FeSb6 octahedra, and a faceface with one TiFe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.60 Å) and three longer (2.67 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to three equivalent Ti and three equivalent Sb atoms to form distorted edge-sharing FeTi3Sb3 pentagonal pyramids. All Fe–Sb bond lengths are 2.60 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the fifth Fe site, Fe is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Sb atoms. All Fe–Sb bond lengths are 2.68 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to six Fe atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. In the fifth Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms.},

  doi          = {10.17188/1694683},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1694683

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