Materials Data on Ti2Cr4Si5 by Materials Project

doi:10.17188/1729950

Title: Materials Data on Ti2Cr4Si5 by Materials Project

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Abstract

Ti2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.72 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Si bond distances ranging from 2.42–2.51 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.37–2.70 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Cr2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ti2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Ti2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1208248

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; Ti2Cr4Si5; Cr-Si-Ti

OSTI Identifier:: 1729950

DOI:: https://doi.org/10.17188/1729950

Citation Formats


                    The Materials Project. Materials Data on Ti2Cr4Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729950.

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                    The Materials Project. Materials Data on Ti2Cr4Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729950

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                    The Materials Project. 2020.  
"Materials Data on Ti2Cr4Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729950.  https://www.osti.gov/servlets/purl/1729950. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729950,

  title        = {Materials Data on Ti2Cr4Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.72 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Si bond distances ranging from 2.42–2.51 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.37–2.70 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Cr2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ti2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Ti2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37 Å) and two longer (2.68 Å) Si–Si bond lengths.},

  doi          = {10.17188/1729950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729950

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