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Title: Materials Data on LiH2IO by Materials Project

Abstract

LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- ismore » bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-643708
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; LiH2IO; H-I-Li-O
OSTI Identifier:
1280347
DOI:
10.17188/1280347

Citation Formats

The Materials Project. Materials Data on LiH2IO by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1280347.
The Materials Project. Materials Data on LiH2IO by Materials Project. United States. doi:10.17188/1280347.
The Materials Project. 2017. "Materials Data on LiH2IO by Materials Project". United States. doi:10.17188/1280347. https://www.osti.gov/servlets/purl/1280347. Pub date:Sat Feb 25 00:00:00 EST 2017
@article{osti_1280347,
title = {Materials Data on LiH2IO by Materials Project},
author = {The Materials Project},
abstractNote = {LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.},
doi = {10.17188/1280347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {2}
}

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