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Title: Materials Data on La3YHf4O14 by Materials Project

Abstract

La3YHf4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) La–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.19 Å) and two longer (2.47 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.26 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with sixteen OHf4 tetrahedra and edges with six OLaYHf2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLaYHf2 tetrahedra. In the third O2- site, O2- is bonded to twomore » equivalent La3+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1223169
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; La3YHf4O14; Hf-La-O-Y
OSTI Identifier:
1759587
DOI:
https://doi.org/10.17188/1759587

Citation Formats

The Materials Project. Materials Data on La3YHf4O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759587.
The Materials Project. Materials Data on La3YHf4O14 by Materials Project. United States. doi:https://doi.org/10.17188/1759587
The Materials Project. 2020. "Materials Data on La3YHf4O14 by Materials Project". United States. doi:https://doi.org/10.17188/1759587. https://www.osti.gov/servlets/purl/1759587. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759587,
title = {Materials Data on La3YHf4O14 by Materials Project},
author = {The Materials Project},
abstractNote = {La3YHf4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) La–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.19 Å) and two longer (2.47 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.26 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with sixteen OHf4 tetrahedra and edges with six OLaYHf2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLaYHf2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra.},
doi = {10.17188/1759587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}