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Title: Materials Data on LiCe2HO3 by Materials Project

Abstract

LiCe2HO3 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 1.75 Å. There are two shorter (1.88 Å) and two longer (2.22 Å) Li–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Ce–H bond lengths are 2.55 Å. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ce3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ce3+ atoms to form distorted OLi2Ce4 octahedra that share corners with fourteen OLi2Ce4 octahedra, edges with two equivalent OLi2Ce4 octahedra, and faces with four equivalent OLiCe5 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Ce3+ atoms to form distorted OLiCe5 octahedra that share corners with eleven OLi2Ce4 octahedra, edges with eight equivalent OLiCe5more » octahedra, and faces with two equivalent OLi2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.« less

Publication Date:
Other Number(s):
mp-24149
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; LiCe2HO3; Ce-H-Li-O
OSTI Identifier:
1199940
DOI:
https://doi.org/10.17188/1199940

Citation Formats

The Materials Project. Materials Data on LiCe2HO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199940.
The Materials Project. Materials Data on LiCe2HO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199940
The Materials Project. 2020. "Materials Data on LiCe2HO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199940. https://www.osti.gov/servlets/purl/1199940. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199940,
title = {Materials Data on LiCe2HO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCe2HO3 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 1.75 Å. There are two shorter (1.88 Å) and two longer (2.22 Å) Li–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Ce–H bond lengths are 2.55 Å. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ce3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ce3+ atoms to form distorted OLi2Ce4 octahedra that share corners with fourteen OLi2Ce4 octahedra, edges with two equivalent OLi2Ce4 octahedra, and faces with four equivalent OLiCe5 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Ce3+ atoms to form distorted OLiCe5 octahedra that share corners with eleven OLi2Ce4 octahedra, edges with eight equivalent OLiCe5 octahedra, and faces with two equivalent OLi2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.},
doi = {10.17188/1199940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}