Materials Data on AgClO2 by Materials Project

doi:10.17188/1199114

Title: Materials Data on AgClO2 by Materials Project

Abstract

AgO2Cl crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to six equivalent O atoms to form a mixture of distorted edge and corner-sharing AgO6 pentagonal pyramids. There are a spread of Ag–O bond distances ranging from 2.45–2.66 Å. O is bonded to three equivalent Ag and one Cl atom to form a mixture of edge and corner-sharing OAg3Cl trigonal pyramids. The O–Cl bond length is 1.60 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-18

Other Number(s):: mp-22959

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; AgClO2; Ag-Cl-O

OSTI Identifier:: 1199114

DOI:: 10.17188/1199114

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on AgClO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199114.

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                    Persson, Kristin, & Project, Materials. Materials Data on AgClO2 by Materials Project.  United States.  doi:10.17188/1199114.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on AgClO2 by Materials Project".  United States.  doi:10.17188/1199114.  https://www.osti.gov/servlets/purl/1199114. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1199114,

  title        = {Materials Data on AgClO2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {AgO2Cl crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to six equivalent O atoms to form a mixture of distorted edge and corner-sharing AgO6 pentagonal pyramids. There are a spread of Ag–O bond distances ranging from 2.45–2.66 Å. O is bonded to three equivalent Ag and one Cl atom to form a mixture of edge and corner-sharing OAg3Cl trigonal pyramids. The O–Cl bond length is 1.60 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.},

  doi          = {10.17188/1199114},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1199114

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on AgClO2 by Materials Project

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AgClO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AgCl ribbons oriented in the (-1, 0, 1) direction. In each AgCl ribbon, Ag is bonded in a linear geometry to two equivalent Cl atoms. Both Ag–Cl bond lengths are 2.40 Å. Cl is bonded in an L-shaped geometry to two equivalent Ag atoms.
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AgO2Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a square co-planar geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.10–2.18 Å. There are four inequivalent O sites. In the first Omore »« less
Materials Data on AgClO2 by Materials Project

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Materials Data on AgClO2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

AgO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to one O and five equivalent Cl atoms to form a mixture of edge and corner-sharing AgCl5O octahedra. The corner-sharing octahedral tilt angles are 3°. The Ag–O bond length is 2.75 Å. There are four shorter (2.71 Å) and one longer (2.87 Å) Ag–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ag and one Omore »« less
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Dataset Persson, Kristin ; Project, Materials

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)