Materials Data on Ti5Re24 by Materials Project

doi:10.17188/1263131

Title: Materials Data on Ti5Re24 by Materials Project

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Abstract

Re24Ti5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Re atoms. All Ti–Ti bond lengths are 3.07 Å. All Ti–Re bond lengths are 3.01 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to one Ti and fifteen Re atoms. There are a spread of Ti–Re bond distances ranging from 2.73–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Ti and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.57–2.90 Å. In the second Re site, Re is bonded to four Ti and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReTi4Re8 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.64 Å) Re–Re bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-518

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; Ti5Re24; Re-Ti

OSTI Identifier:: 1263131

DOI:: https://doi.org/10.17188/1263131

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                    The Materials Project. Materials Data on Ti5Re24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263131.

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                    The Materials Project. Materials Data on Ti5Re24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263131

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                    The Materials Project. 2020.  
"Materials Data on Ti5Re24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263131.  https://www.osti.gov/servlets/purl/1263131. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1263131,

  title        = {Materials Data on Ti5Re24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re24Ti5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Re atoms. All Ti–Ti bond lengths are 3.07 Å. All Ti–Re bond lengths are 3.01 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to one Ti and fifteen Re atoms. There are a spread of Ti–Re bond distances ranging from 2.73–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Ti and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.57–2.90 Å. In the second Re site, Re is bonded to four Ti and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReTi4Re8 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.64 Å) Re–Re bond lengths.},

  doi          = {10.17188/1263131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1263131

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