Materials Data on TiCr2 by Materials Project

doi:10.17188/1191431

Title: Materials Data on TiCr2 by Materials Project

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Abstract

TiCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.86 Å) Ti–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ti and six equivalent Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.44 Å. In the second Cr site, Cr is bonded to six equivalent Ti and six Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Cr–Cr bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-1589

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; TiCr2; Cr-Ti

OSTI Identifier:: 1191431

DOI:: https://doi.org/10.17188/1191431

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                    The Materials Project. Materials Data on TiCr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191431.

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                    The Materials Project. Materials Data on TiCr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191431

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                    The Materials Project. 2020.  
"Materials Data on TiCr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191431.  https://www.osti.gov/servlets/purl/1191431. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1191431,

  title        = {Materials Data on TiCr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.86 Å) Ti–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ti and six equivalent Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.44 Å. In the second Cr site, Cr is bonded to six equivalent Ti and six Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Cr–Cr bond lengths.},

  doi          = {10.17188/1191431},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1191431

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