Materials Data on Cd2TeCl2O3 by Materials Project

doi:10.17188/1313288

Title: Materials Data on Cd2TeCl2O3 by Materials Project

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Abstract

Cd2TeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Cd2TeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and one Cl1- atom to form distorted CdClO4 square pyramids that share corners with two equivalent CdClO4 square pyramids and corners with three equivalent CdCl2O2 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.24–2.36 Å. The Cd–Cl bond length is 2.61 Å. In the second Cd2+ site, Cd2+ is bonded to two O2- and two Cl1- atoms to form distorted corner-sharing CdCl2O2 trigonal pyramids. There are one shorter (2.21 Å) and one longer (2.27 Å) Cd–O bond lengths. There are one shorter (2.45 Å) and one longer (2.49 Å) Cd–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-950214

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; Cd2TeCl2O3; Cd-Cl-O-Te

OSTI Identifier:: 1313288

DOI:: https://doi.org/10.17188/1313288

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                    The Materials Project. Materials Data on Cd2TeCl2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313288.

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                    The Materials Project. Materials Data on Cd2TeCl2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313288

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                    The Materials Project. 2020.  
"Materials Data on Cd2TeCl2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313288.  https://www.osti.gov/servlets/purl/1313288. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1313288,

  title        = {Materials Data on Cd2TeCl2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2TeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Cd2TeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and one Cl1- atom to form distorted CdClO4 square pyramids that share corners with two equivalent CdClO4 square pyramids and corners with three equivalent CdCl2O2 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.24–2.36 Å. The Cd–Cl bond length is 2.61 Å. In the second Cd2+ site, Cd2+ is bonded to two O2- and two Cl1- atoms to form distorted corner-sharing CdCl2O2 trigonal pyramids. There are one shorter (2.21 Å) and one longer (2.27 Å) Cd–O bond lengths. There are one shorter (2.45 Å) and one longer (2.49 Å) Cd–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms.},

  doi          = {10.17188/1313288},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313288

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