Materials Data on In2As2Cl2O5 by Materials Project

doi:10.17188/1744197

Title: Materials Data on In2As2Cl2O5 by Materials Project

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Abstract

In2As2O5Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2As2O5Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- and one Cl1- atom to form distorted InClO5 octahedra that share corners with three equivalent InCl2O4 octahedra and an edgeedge with one InClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. The In–Cl bond length is 2.51 Å. In the second In3+ site, In3+ is bonded to four O2- and two Cl1- atoms to form distorted InCl2O4 octahedra that share corners with three equivalent InClO5 octahedra and an edgeedge with one InCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. There are one shorter (2.46 Å) and one longer (2.73 Å) In–Cl bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.94 Å. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1191856

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; In2As2Cl2O5; As-Cl-In-O

OSTI Identifier:: 1744197

DOI:: https://doi.org/10.17188/1744197

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                    The Materials Project. Materials Data on In2As2Cl2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744197.

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                    The Materials Project. Materials Data on In2As2Cl2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744197

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                    The Materials Project. 2020.  
"Materials Data on In2As2Cl2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744197.  https://www.osti.gov/servlets/purl/1744197. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1744197,

  title        = {Materials Data on In2As2Cl2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In2As2O5Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2As2O5Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- and one Cl1- atom to form distorted InClO5 octahedra that share corners with three equivalent InCl2O4 octahedra and an edgeedge with one InClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. The In–Cl bond length is 2.51 Å. In the second In3+ site, In3+ is bonded to four O2- and two Cl1- atoms to form distorted InCl2O4 octahedra that share corners with three equivalent InClO5 octahedra and an edgeedge with one InCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. There are one shorter (2.46 Å) and one longer (2.73 Å) In–Cl bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.94 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two In3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.},

  doi          = {10.17188/1744197},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744197

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