Materials Data on InTeClO3 by Materials Project

doi:10.17188/1270112

Title: Materials Data on InTeClO3 by Materials Project

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Abstract

InTeO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Cl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form InCl2O4 octahedra that share corners with six equivalent TeO5 square pyramids and edges with two equivalent InCl2O4 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) In–Cl bond lengths. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with six equivalent InCl2O4 octahedra and edges with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.92–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Cl1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-557992

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; InTeClO3; Cl-In-O-Te

OSTI Identifier:: 1270112

DOI:: https://doi.org/10.17188/1270112

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                    The Materials Project. Materials Data on InTeClO3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1270112.

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                    The Materials Project. Materials Data on InTeClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270112

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                    The Materials Project. 2017.  
"Materials Data on InTeClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270112.  https://www.osti.gov/servlets/purl/1270112. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1270112,

  title        = {Materials Data on InTeClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InTeO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Cl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form InCl2O4 octahedra that share corners with six equivalent TeO5 square pyramids and edges with two equivalent InCl2O4 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) In–Cl bond lengths. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with six equivalent InCl2O4 octahedra and edges with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.92–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.},

  doi          = {10.17188/1270112},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1270112

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