DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on La3NdZr4O14 by Materials Project

Abstract

NdLa3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.63 Å) Nd–O bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent La3+ atoms to form corner-sharing OLa3Nd tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bondedmore » in a 4-coordinate geometry to two equivalent La3+ and two Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-1223092
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; La3NdZr4O14; La-Nd-O-Zr
OSTI Identifier:
1754025
DOI:
https://doi.org/10.17188/1754025

Citation Formats

The Materials Project. Materials Data on La3NdZr4O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1754025.
The Materials Project. Materials Data on La3NdZr4O14 by Materials Project. United States. doi:https://doi.org/10.17188/1754025
The Materials Project. 2020. "Materials Data on La3NdZr4O14 by Materials Project". United States. doi:https://doi.org/10.17188/1754025. https://www.osti.gov/servlets/purl/1754025. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1754025,
title = {Materials Data on La3NdZr4O14 by Materials Project},
author = {The Materials Project},
abstractNote = {NdLa3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.63 Å) Nd–O bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent La3+ atoms to form corner-sharing OLa3Nd tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Zr4+ atoms.},
doi = {10.17188/1754025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}