Materials Data on Na5CuO4 by Materials Project

doi:10.17188/1289479

Title: Materials Data on Na5CuO4 by Materials Project

Dataset
Other Related Research

Abstract

Na5CuO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Na–O bond lengths. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-754584

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; Na5CuO4; Cu-Na-O

OSTI Identifier:: 1289479

DOI:: https://doi.org/10.17188/1289479

Citation Formats


                    The Materials Project. Materials Data on Na5CuO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289479.

Copy to clipboard


                    The Materials Project. Materials Data on Na5CuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289479

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na5CuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289479.  https://www.osti.gov/servlets/purl/1289479. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1289479,

  title        = {Materials Data on Na5CuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5CuO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Na–O bond lengths. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom.},

  doi          = {10.17188/1289479},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1289479

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Na5CuO4 by Materials Project

Dataset The Materials Project

Na5CuO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra,more »« less
Materials Data on Na5CuO4 by Materials Project

Dataset The Materials Project

Na5CuO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CuO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.27–2.37 Å. In the second Na1+ site, Na1+ is bonded tomore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less

Similar Records