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Title: Materials Data on Li4HfO4 by Materials Project

Abstract

Li4HfO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent HfO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent HfO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. All Hf–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form distorted corner-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Hf4+ atom.

Publication Date:
Other Number(s):
mp-756299
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; Li4HfO4; Hf-Li-O
OSTI Identifier:
1290471
DOI:
10.17188/1290471

Citation Formats

The Materials Project. Materials Data on Li4HfO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1290471.
The Materials Project. Materials Data on Li4HfO4 by Materials Project. United States. doi:10.17188/1290471.
The Materials Project. 2017. "Materials Data on Li4HfO4 by Materials Project". United States. doi:10.17188/1290471. https://www.osti.gov/servlets/purl/1290471. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1290471,
title = {Materials Data on Li4HfO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4HfO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent HfO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent HfO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. All Hf–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form distorted corner-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Hf4+ atom.},
doi = {10.17188/1290471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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