Materials Data on NaCuO2 by Materials Project

doi:10.17188/1289436

Title: Materials Data on NaCuO2 by Materials Project

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Abstract

NaCuO2 crystallizes in the triclinic P-1 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 edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-754468

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; NaCuO2; Cu-Na-O

OSTI Identifier:: 1289436

DOI:: https://doi.org/10.17188/1289436

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                    The Materials Project. Materials Data on NaCuO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289436.

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                    The Materials Project. Materials Data on NaCuO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289436

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                    The Materials Project. 2020.  
"Materials Data on NaCuO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289436.  https://www.osti.gov/servlets/purl/1289436. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289436,

  title        = {Materials Data on NaCuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCuO2 crystallizes in the triclinic P-1 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 edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.},

  doi          = {10.17188/1289436},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289436

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Materials Data on NaCuO2 by Materials Project

Dataset The Materials Project

NaCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are four shorter (2.40 Å) and two longer (2.41 Å) Na–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cu3+ atoms.
Materials Data on NaCuO2 by Materials Project

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NaCuO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.33 Å) Na–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the second O2- site, O2- ismore »« less
Materials Data on NaCuO2 by Materials Project

Dataset The Materials Project

NaCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.36 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on NaCuO2 by Materials Project

Dataset The Materials Project

NaCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.37 Å) and four longer (2.51 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Na1+ and two equivalent Cu3+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa3Cu2 trigonal bipyramids.
Materials Data on NaCuO2 by Materials Project

Dataset The Materials Project

NaCuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. O2- is bonded to four equivalent Na1+ and two equivalent Cu3+ atoms to form a mixture of corner, edge, and face-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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