Materials Data on Ti9(XeF20)2 by Materials Project

doi:10.17188/1656157

Title: Materials Data on Ti9(XeF20)2 by Materials Project

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Abstract

Ti9(XeF20)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four Ti9(XeF20)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.23 Å) Xe–F bond lengths. There are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Ti–F bond distances ranging from 1.76–2.11 Å. In the second Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Ti–F bond distances ranging from 1.77–2.02 Å. In the third Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are amore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1200579

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; Ti9(XeF20)2; F-Ti-Xe

OSTI Identifier:: 1656157

DOI:: https://doi.org/10.17188/1656157

Citation Formats


                    The Materials Project. Materials Data on Ti9(XeF20)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656157.

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                    The Materials Project. Materials Data on Ti9(XeF20)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656157

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                    The Materials Project. 2019.  
"Materials Data on Ti9(XeF20)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656157.  https://www.osti.gov/servlets/purl/1656157. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1656157,

  title        = {Materials Data on Ti9(XeF20)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti9(XeF20)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four Ti9(XeF20)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.23 Å) Xe–F bond lengths. There are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Ti–F bond distances ranging from 1.76–2.11 Å. In the second Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Ti–F bond distances ranging from 1.77–2.02 Å. In the third Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ti–F bond distances ranging from 1.77–2.15 Å. In the fourth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Ti–F bond distances ranging from 1.78–2.01 Å. In the fifth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Ti–F bond distances ranging from 1.78–2.01 Å. In the sixth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Ti–F bond distances ranging from 1.77–2.03 Å. In the seventh Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Ti–F bond distances ranging from 1.77–2.01 Å. In the eighth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Ti–F bond distances ranging from 1.76–2.11 Å. In the ninth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ti–F bond distances ranging from 1.77–2.15 Å. There are forty inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ti atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ti atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eighth F site, F is bonded in a linear geometry to two Ti atoms. In the ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the tenth F site, F is bonded in a single-bond geometry to one Ti atom. In the eleventh F site, F is bonded in a linear geometry to two Ti atoms. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eighteenth F site, F is bonded in a linear geometry to two Ti atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-first F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-second F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-third F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-fourth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-sixth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a linear geometry to two Ti atoms. In the thirtieth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirty-first F site, F is bonded in a linear geometry to two Ti atoms. In the thirty-second F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-third F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-fourth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirty-fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirty-sixth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirty-ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the fortieth F site, F is bonded in a single-bond geometry to one Ti atom.},

  doi          = {10.17188/1656157},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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