Materials Data on In2Te9RuCl8 by Materials Project

doi:10.17188/1746639

Title: Materials Data on In2Te9RuCl8 by Materials Project

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Abstract

RuIn2Te9Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru2+ is bonded in an octahedral geometry to six Te atoms. There are a spread of Ru–Te bond distances ranging from 2.67–2.69 Å. In3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.39–2.41 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to two equivalent Te and two equivalent Cl1- atoms. Both Te–Te bond lengths are 2.78 Å. Both Te–Cl bond lengths are 3.78 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ru2+, two Te, and two Cl1- atoms. The Te–Te bond length is 2.88 Å. There are one shorter (3.58 Å) and one longer (3.61 Å) Te–Cl bond lengths. In the third Te site, Te is bonded in a 3-coordinate geometry to one Ru2+ and two Te atoms. The Te–Te bond length is 2.78 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.78 Å. There are a spread of Te–Cl bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1203469

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; In2Te9RuCl8; Cl-In-Ru-Te

OSTI Identifier:: 1746639

DOI:: https://doi.org/10.17188/1746639

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                    The Materials Project. Materials Data on In2Te9RuCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746639.

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                    The Materials Project. Materials Data on In2Te9RuCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746639

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                    The Materials Project. 2020.  
"Materials Data on In2Te9RuCl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746639.  https://www.osti.gov/servlets/purl/1746639. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1746639,

  title        = {Materials Data on In2Te9RuCl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuIn2Te9Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru2+ is bonded in an octahedral geometry to six Te atoms. There are a spread of Ru–Te bond distances ranging from 2.67–2.69 Å. In3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.39–2.41 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to two equivalent Te and two equivalent Cl1- atoms. Both Te–Te bond lengths are 2.78 Å. Both Te–Cl bond lengths are 3.78 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ru2+, two Te, and two Cl1- atoms. The Te–Te bond length is 2.88 Å. There are one shorter (3.58 Å) and one longer (3.61 Å) Te–Cl bond lengths. In the third Te site, Te is bonded in a 3-coordinate geometry to one Ru2+ and two Te atoms. The Te–Te bond length is 2.78 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.78 Å. There are a spread of Te–Cl bond distances ranging from 3.23–3.63 Å. In the fifth Te site, Te is bonded in a 4-coordinate geometry to one Ru2+, two Te, and one Cl1- atom. The Te–Te bond length is 2.88 Å. The Te–Cl bond length is 3.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and two Te atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and three Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ and one Te atom.},

  doi          = {10.17188/1746639},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1746639

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