Materials Data on Ti2Te2(OF)5 by Materials Project

doi:10.17188/1699236

Title: Materials Data on Ti2Te2(OF)5 by Materials Project

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Abstract

Ti2Te2(OF)5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ti2Te2(OF)5 ribbons oriented in the (0, 1, 0) direction. Ti+3.50+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. Both Ti–O bond lengths are 1.97 Å. There are a spread of Ti–F bond distances ranging from 1.87–1.99 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to twomore »« less

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1208334

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-O-Te-Ti; Ti2Te2(OF)5; crystal structure

OSTI Identifier:: 1699236

DOI:: https://doi.org/10.17188/1699236

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                    Materials Data on Ti2Te2(OF)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1699236.

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                    Materials Data on Ti2Te2(OF)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699236

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                    2020.  
"Materials Data on Ti2Te2(OF)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699236.  https://www.osti.gov/servlets/purl/1699236. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1699236,

  title        = {Materials Data on Ti2Te2(OF)5 by Materials Project},

  
  abstractNote = {Ti2Te2(OF)5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ti2Te2(OF)5 ribbons oriented in the (0, 1, 0) direction. Ti+3.50+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. Both Ti–O bond lengths are 1.97 Å. There are a spread of Ti–F bond distances ranging from 1.87–1.99 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti+3.50+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.},

  doi          = {10.17188/1699236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1699236

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