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Title: Materials Data on La2HfO5 by Materials Project

Abstract

La2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.65 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLa3Hf tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757094
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; La2HfO5; Hf-La-O
OSTI Identifier:
1290702
DOI:
10.17188/1290702

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on La2HfO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1290702.
Persson, Kristin, & Project, Materials. Materials Data on La2HfO5 by Materials Project. United States. doi:10.17188/1290702.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on La2HfO5 by Materials Project". United States. doi:10.17188/1290702. https://www.osti.gov/servlets/purl/1290702. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1290702,
title = {Materials Data on La2HfO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {La2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.65 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLa3Hf tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1290702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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