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Title: Materials Data on La2Hf2O7 by Materials Project

Abstract

La2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent HfO6 octahedra. There are two shorter (2.34 Å) and six longer (2.65 Å) La–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Hf–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ atoms.

Publication Date:
Other Number(s):
mp-12533
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; La2Hf2O7; Hf-La-O
OSTI Identifier:
1188964
DOI:
10.17188/1188964

Citation Formats

The Materials Project. Materials Data on La2Hf2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188964.
The Materials Project. Materials Data on La2Hf2O7 by Materials Project. United States. doi:10.17188/1188964.
The Materials Project. 2020. "Materials Data on La2Hf2O7 by Materials Project". United States. doi:10.17188/1188964. https://www.osti.gov/servlets/purl/1188964. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1188964,
title = {Materials Data on La2Hf2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent HfO6 octahedra. There are two shorter (2.34 Å) and six longer (2.65 Å) La–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Hf–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1188964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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