Materials Data on Na2PtO3 by Materials Project

doi:10.17188/1269844

Title: Materials Data on Na2PtO3 by Materials Project

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Abstract

Na2PtO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. There are two inequivalent Pt4+ sites. In the first Pt4+more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-557450

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; Na2PtO3; Na-O-Pt

OSTI Identifier:: 1269844

DOI:: https://doi.org/10.17188/1269844

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                    The Materials Project. Materials Data on Na2PtO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269844.

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                    The Materials Project. Materials Data on Na2PtO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269844

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                    The Materials Project. 2020.  
"Materials Data on Na2PtO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269844.  https://www.osti.gov/servlets/purl/1269844. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1269844,

  title        = {Materials Data on Na2PtO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2PtO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. There are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.08 Å) and four longer (2.09 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Pt–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.},

  doi          = {10.17188/1269844},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269844

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