Materials Data on ScAgO3 by Materials Project

doi:10.17188/1304153

Title: Materials Data on ScAgO3 by Materials Project

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Abstract

ScAgO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 1.99 Å. In the second Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ag3+ atoms to form a mixture of edge and corner-sharing OSc2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-776150

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; ScAgO3; Ag-O-Sc

OSTI Identifier:: 1304153

DOI:: https://doi.org/10.17188/1304153

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                    The Materials Project. Materials Data on ScAgO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304153.

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                    The Materials Project. Materials Data on ScAgO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304153

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                    The Materials Project. 2020.  
"Materials Data on ScAgO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304153.  https://www.osti.gov/servlets/purl/1304153. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1304153,

  title        = {Materials Data on ScAgO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScAgO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 1.99 Å. In the second Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ag3+ atoms to form a mixture of edge and corner-sharing OSc2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom.},

  doi          = {10.17188/1304153},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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