Materials Data on CaAgO2 by Materials Project

doi:10.17188/1317122

Title: Materials Data on CaAgO2 by Materials Project

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Abstract

CaAgO2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.35 Å) and four longer (2.45 Å) Ca–O bond lengths. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.15–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-997004

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; CaAgO2; Ag-Ca-O

OSTI Identifier:: 1317122

DOI:: https://doi.org/10.17188/1317122

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                    The Materials Project. Materials Data on CaAgO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317122.

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                    The Materials Project. Materials Data on CaAgO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317122

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                    The Materials Project. 2020.  
"Materials Data on CaAgO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317122.  https://www.osti.gov/servlets/purl/1317122. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317122,

  title        = {Materials Data on CaAgO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaAgO2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.35 Å) and four longer (2.45 Å) Ca–O bond lengths. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.15–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1317122},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317122

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