Materials Data on TiCr2 by Materials Project

doi:10.17188/1274621

Title: Materials Data on TiCr2 by Materials Project

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Abstract

TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are one shorter (2.96 Å) and three longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four 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 (2.85 Å) Ti–Cr bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. The Ti–Ti bond length is 2.96 Å. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four 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 (2.85 Å) Ti–Cr bond lengths.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-568636

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:: 1274621

DOI:: https://doi.org/10.17188/1274621

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                    The Materials Project. Materials Data on TiCr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274621.

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                    The Materials Project. Materials Data on TiCr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274621

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                    The Materials Project. 2020.  
"Materials Data on TiCr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274621.  https://www.osti.gov/servlets/purl/1274621. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1274621,

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

  author       = {The Materials Project},

  abstractNote = {TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are one shorter (2.96 Å) and three longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four 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 (2.85 Å) Ti–Cr bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. The Ti–Ti bond length is 2.96 Å. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four 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 (2.85 Å) Ti–Cr bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.38–2.48 Å. In the third Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra.},

  doi          = {10.17188/1274621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274621

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