Materials Data on H2O by Materials Project

doi:10.17188/1270577

Title: Materials Data on H2O by Materials Project

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Abstract

H2O is alpha Pu-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve water molecules. there are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two H1+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-558958

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; H2O; H-O

OSTI Identifier:: 1270577

DOI:: https://doi.org/10.17188/1270577

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                    The Materials Project. Materials Data on H2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270577.

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                    The Materials Project. Materials Data on H2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1270577

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                    The Materials Project. 2020.  
"Materials Data on H2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1270577.  https://www.osti.gov/servlets/purl/1270577. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1270577,

  title        = {Materials Data on H2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H2O is alpha Pu-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve water molecules. there are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two H1+ atoms.},

  doi          = {10.17188/1270577},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270577

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