skip to main content
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 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. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

Publication Date:
Other Number(s):
mp-673658
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H2O; H-O
OSTI Identifier:
1282374
DOI:
10.17188/1282374

Citation Formats

The Materials Project. Materials Data on H2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282374.
The Materials Project. Materials Data on H2O by Materials Project. United States. doi:10.17188/1282374.
The Materials Project. 2020. "Materials Data on H2O by Materials Project". United States. doi:10.17188/1282374. https://www.osti.gov/servlets/purl/1282374. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1282374,
title = {Materials Data on H2O by Materials Project},
author = {The Materials Project},
abstractNote = {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. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1282374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: