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Title: Materials Data on Li3HfO3 by Materials Project

Abstract

Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.

Publication Date:
Other Number(s):
mp-757794
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; Li3HfO3; Hf-Li-O
OSTI Identifier:
1290892
DOI:
10.17188/1290892

Citation Formats

The Materials Project. Materials Data on Li3HfO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290892.
The Materials Project. Materials Data on Li3HfO3 by Materials Project. United States. doi:10.17188/1290892.
The Materials Project. 2020. "Materials Data on Li3HfO3 by Materials Project". United States. doi:10.17188/1290892. https://www.osti.gov/servlets/purl/1290892. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290892,
title = {Materials Data on Li3HfO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.},
doi = {10.17188/1290892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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