DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H2O by Materials Project

Abstract

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 are 1.23 Å. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four equivalent O2- atoms. All H–O bond lengths are 1.62 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted T-shaped geometry to four H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-990441
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:
1316963
DOI:
https://doi.org/10.17188/1316963

Citation Formats

The Materials Project. Materials Data on H2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316963.
The Materials Project. Materials Data on H2O by Materials Project. United States. doi:https://doi.org/10.17188/1316963
The Materials Project. 2020. "Materials Data on H2O by Materials Project". United States. doi:https://doi.org/10.17188/1316963. https://www.osti.gov/servlets/purl/1316963. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1316963,
title = {Materials Data on H2O by Materials Project},
author = {The Materials Project},
abstractNote = {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 are 1.23 Å. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four equivalent O2- atoms. All H–O bond lengths are 1.62 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted T-shaped geometry to four H1+ atoms.},
doi = {10.17188/1316963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}