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Title: Materials Data on La2HfO5 by Materials Project

Abstract

La2HfO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.51 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.95–2.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.53 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.76–2.53 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Hf–O bond distances ranging from 1.36–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.27 Å) Hf–O bond lengths. There are ten inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756293
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La2HfO5; Hf-La-O
OSTI Identifier:
1290467
DOI:
https://doi.org/10.17188/1290467

Citation Formats

The Materials Project. Materials Data on La2HfO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290467.
The Materials Project. Materials Data on La2HfO5 by Materials Project. United States. doi:https://doi.org/10.17188/1290467
The Materials Project. 2020. "Materials Data on La2HfO5 by Materials Project". United States. doi:https://doi.org/10.17188/1290467. https://www.osti.gov/servlets/purl/1290467. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290467,
title = {Materials Data on La2HfO5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2HfO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.51 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.95–2.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.53 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.76–2.53 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Hf–O bond distances ranging from 1.36–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.27 Å) Hf–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ atoms.},
doi = {10.17188/1290467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}