Materials Data on Te4As2I2O by Materials Project

doi:10.17188/1685589

Title: Materials Data on Te4As2I2O by Materials Project

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Abstract

As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ ismore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1217461

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; Te4As2I2O; As-I-O-Te

OSTI Identifier:: 1685589

DOI:: https://doi.org/10.17188/1685589

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                    The Materials Project. Materials Data on Te4As2I2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685589.

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                    The Materials Project. Materials Data on Te4As2I2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1685589

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                    The Materials Project. 2020.  
"Materials Data on Te4As2I2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1685589.  https://www.osti.gov/servlets/purl/1685589. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685589,

  title        = {Materials Data on Te4As2I2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.},

  doi          = {10.17188/1685589},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685589

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