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Title: Materials Data on LiH3O2 by Materials Project

Abstract

LiOHH2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiOHH2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are six 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+more » is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-625211
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; LiH3O2; H-Li-O
OSTI Identifier:
1278335
DOI:
https://doi.org/10.17188/1278335

Citation Formats

The Materials Project. Materials Data on LiH3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278335.
The Materials Project. Materials Data on LiH3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1278335
The Materials Project. 2020. "Materials Data on LiH3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1278335. https://www.osti.gov/servlets/purl/1278335. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1278335,
title = {Materials Data on LiH3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiOHH2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiOHH2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are six 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms.},
doi = {10.17188/1278335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}