Materials Data on Ti3In by Materials Project

doi:10.17188/1715298

Title: Materials Data on Ti3In by Materials Project

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Abstract

Ti3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–In bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form distorted TiTi8In4 cuboctahedra that share corners with four equivalent TiTi8In4 cuboctahedra, corners with eight equivalent InTi12 cuboctahedra, edges with twenty-four TiTi8In4 cuboctahedra, faces with six equivalent InTi12 cuboctahedra, and faces with twelve TiTi8In4 cuboctahedra. All Ti–In bond lengths are 2.89 Å. In is bonded to twelve Ti atoms to form InTi12 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with eight equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and facesmore » with fourteen TiTi8In4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1187541

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; Ti3In; In-Ti

OSTI Identifier:: 1715298

DOI:: https://doi.org/10.17188/1715298

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                    The Materials Project. Materials Data on Ti3In by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715298.

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                    The Materials Project. Materials Data on Ti3In by Materials Project.  United States.  doi:https://doi.org/10.17188/1715298

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                    The Materials Project. 2019.  
"Materials Data on Ti3In by Materials Project".  United States.  doi:https://doi.org/10.17188/1715298.  https://www.osti.gov/servlets/purl/1715298. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1715298,

  title        = {Materials Data on Ti3In by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–In bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form distorted TiTi8In4 cuboctahedra that share corners with four equivalent TiTi8In4 cuboctahedra, corners with eight equivalent InTi12 cuboctahedra, edges with twenty-four TiTi8In4 cuboctahedra, faces with six equivalent InTi12 cuboctahedra, and faces with twelve TiTi8In4 cuboctahedra. All Ti–In bond lengths are 2.89 Å. In is bonded to twelve Ti atoms to form InTi12 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with eight equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra.},

  doi          = {10.17188/1715298},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1715298

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