Materials Data on H2O by Materials Project

doi:10.17188/1199878

Title: Materials Data on H2O by Materials Project

Dataset
Other Related Research

Abstract

H2O crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six 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 0.99 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.

Publication Date:: 2020-07-23

Other Number(s):: mp-24043

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; H-O; H2O; crystal structure

OSTI Identifier:: 1199878

DOI:: https://doi.org/10.17188/1199878

Citation Formats


                    Materials Data on H2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199878.

Copy to clipboard


                    Materials Data on H2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1199878

Copy to clipboard


                    2020.  
"Materials Data on H2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1199878.  https://www.osti.gov/servlets/purl/1199878. Pub date:Thu Jul 23 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1199878,

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

  
  abstractNote = {H2O crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six 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 0.99 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          = {10.17188/1199878},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199878

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on H2O by Materials Project

Dataset

H2O is Lonsdaleite structured and crystallizes in the hexagonal P6_3cm 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. O2- is bonded in a water-like geometry to two H1+ atoms.
Materials Data on H2O by Materials Project

Dataset

H2O is Cuprite structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two water molecules. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent H1+ atoms.
Materials Data on H2O by Materials Project

Dataset

H2O crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of four hydrogen molecules and two H7O4 sheets oriented in the (0, 1, 0) direction. In each H7O4 sheet, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one H1+ and two equivalent O2- atoms. The H–H bond length is 1.27 Å. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths aremore »« less
Materials Data on H2O by Materials Project

Dataset

H2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four H2O ribbons oriented in the (1, 0, 0) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.31 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more »« less
Materials Data on H2O by Materials Project

Dataset

H2O crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two H2O ribbons oriented in the (0, 0, 1) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »« less

Similar Records