Materials Data on CdAuO2 by Materials Project

doi:10.17188/1317155

Title: Materials Data on CdAuO2 by Materials Project

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Abstract

AuCdO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.10 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.06 Å. Cd2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.30 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Au2+ and four equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Au2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Au2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-997037

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; CdAuO2; Au-Cd-O

OSTI Identifier:: 1317155

DOI:: https://doi.org/10.17188/1317155

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                    The Materials Project. Materials Data on CdAuO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317155.

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                    The Materials Project. Materials Data on CdAuO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317155

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                    The Materials Project. 2020.  
"Materials Data on CdAuO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317155.  https://www.osti.gov/servlets/purl/1317155. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317155,

  title        = {Materials Data on CdAuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuCdO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.10 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.06 Å. Cd2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.30 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Au2+ and four equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Au2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Au2 tetrahedra.},

  doi          = {10.17188/1317155},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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