Materials Data on Na5CoCO5 by Materials Project

doi:10.17188/1677390

Title: Materials Data on Na5CoCO5 by Materials Project

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Abstract

Na5CoCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.43 Å) Na–O bond lengths. Co1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co1+ atom to form corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1221135

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; Na5CoCO5; C-Co-Na-O

OSTI Identifier:: 1677390

DOI:: https://doi.org/10.17188/1677390

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                    The Materials Project. Materials Data on Na5CoCO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677390.

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                    The Materials Project. Materials Data on Na5CoCO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677390

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                    The Materials Project. 2019.  
"Materials Data on Na5CoCO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677390.  https://www.osti.gov/servlets/purl/1677390. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677390,

  title        = {Materials Data on Na5CoCO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5CoCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.43 Å) Na–O bond lengths. Co1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co1+ atom to form corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.},

  doi          = {10.17188/1677390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1677390

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