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Title: Materials Data on LiLa2HO3 by Materials Project

Abstract

LiLa2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.79 Å. There are two shorter (1.90 Å) and two longer (2.29 Å) Li–O bond lengths. La3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both La–H bond lengths are 2.59 Å. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form distorted OLi2La4 octahedra that share corners with fourteen OLi2La4 octahedra, edges with two equivalent OLi2La4 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent La3+ atoms to form distorted OLiLa5 octahedra that share corners with eleven OLi2La4 octahedra, edges with eight equivalent OLiLa5more » octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.« less

Publication Date:
Other Number(s):
mp-24148
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; LiLa2HO3; H-La-Li-O
OSTI Identifier:
1199939
DOI:
https://doi.org/10.17188/1199939

Citation Formats

The Materials Project. Materials Data on LiLa2HO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199939.
The Materials Project. Materials Data on LiLa2HO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199939
The Materials Project. 2020. "Materials Data on LiLa2HO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199939. https://www.osti.gov/servlets/purl/1199939. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199939,
title = {Materials Data on LiLa2HO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiLa2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.79 Å. There are two shorter (1.90 Å) and two longer (2.29 Å) Li–O bond lengths. La3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both La–H bond lengths are 2.59 Å. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form distorted OLi2La4 octahedra that share corners with fourteen OLi2La4 octahedra, edges with two equivalent OLi2La4 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent La3+ atoms to form distorted OLiLa5 octahedra that share corners with eleven OLi2La4 octahedra, edges with eight equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.},
doi = {10.17188/1199939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}