Materials Data on Ti3Cr17Si12 by Materials Project

doi:10.17188/1695858

Title: Materials Data on Ti3Cr17Si12 by Materials Project

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Abstract

Ti3Cr17Si12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. All Ti–Si bond lengths are 2.55 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.12+ and four Si4- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ti–Cr bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ti–Si bond lengths. In the third Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Ti–Si bond lengths. There are five inequivalent Cr+2.12+ sites. In the first Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.69 Å. In the second Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.67 Å. In the third Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1217346

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; Ti3Cr17Si12; Cr-Si-Ti

OSTI Identifier:: 1695858

DOI:: https://doi.org/10.17188/1695858

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                    The Materials Project. Materials Data on Ti3Cr17Si12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695858.

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                    The Materials Project. Materials Data on Ti3Cr17Si12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695858

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                    The Materials Project. 2019.  
"Materials Data on Ti3Cr17Si12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695858.  https://www.osti.gov/servlets/purl/1695858. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1695858,

  title        = {Materials Data on Ti3Cr17Si12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3Cr17Si12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. All Ti–Si bond lengths are 2.55 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.12+ and four Si4- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ti–Cr bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ti–Si bond lengths. In the third Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Ti–Si bond lengths. There are five inequivalent Cr+2.12+ sites. In the first Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.69 Å. In the second Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.67 Å. In the third Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.70 Å. In the fourth Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.68 Å. In the fifth Cr+2.12+ site, Cr+2.12+ is bonded in a distorted hexagonal planar geometry to two equivalent Ti4+ and four Si4- atoms. All Cr–Si bond lengths are 2.50 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Cr+2.12+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to one Ti4+ and nine Cr+2.12+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to two Ti4+ and eight Cr+2.12+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to one Ti4+ and nine Cr+2.12+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to two Ti4+ and eight Cr+2.12+ atoms.},

  doi          = {10.17188/1695858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1695858

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