Materials Data on Li2Cu(HO)4 by Materials Project

doi:10.17188/1298679

Title: Materials Data on Li2Cu(HO)4 by Materials Project

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Abstract

Li2Cu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Li–H bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.99 Å. Inmore »« less

Publication Date:: Fri May 01 04:00:00 UTC 2020

Other Number(s):: mp-769242

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-H-Li-O; Li2Cu(HO)4; crystal structure

OSTI Identifier:: 1298679

DOI:: https://doi.org/10.17188/1298679

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                    Materials Data on Li2Cu(HO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298679.

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                    Materials Data on Li2Cu(HO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298679

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                    2020.  
"Materials Data on Li2Cu(HO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298679.  https://www.osti.gov/servlets/purl/1298679. Pub date:Fri May 01 04:00:00 UTC 2020

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@article{osti_1298679,

  title        = {Materials Data on Li2Cu(HO)4 by Materials Project},

  
  abstractNote = {Li2Cu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Li–H bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one Cu2+, and one H1+ atom.},

  doi          = {10.17188/1298679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 04:00:00 UTC 2020},

  month        = {Fri May 01 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1298679

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