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Title: Materials Data on LaNb2O7 by Materials Project

Abstract

LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one LaNb2O7 sheet oriented in the (0, 0, 1) direction. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.65 Å) and four longer (2.80 Å) La–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent La and two equivalent Nb atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with four equivalent OLa4Nb2 octahedra, corners with ten equivalent OLa2Nb2 trigonal pyramids, edges with five equivalent OLa2Nb2 trigonal pyramids, and faces with two equivalent OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded to four equivalent La and two equivalent Nb atoms to form OLa4Nb2 octahedra that share corners with four equivalent OLa4Nb2 octahedra, corners with sixteen equivalent OLa2Nb2 trigonal pyramids, edges with four equivalentmore » OLa4Nb2 octahedra, and faces with eight equivalent OLa2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1079978
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; LaNb2O7; La-Nb-O
OSTI Identifier:
1748852
DOI:
https://doi.org/10.17188/1748852

Citation Formats

The Materials Project. Materials Data on LaNb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748852.
The Materials Project. Materials Data on LaNb2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1748852
The Materials Project. 2020. "Materials Data on LaNb2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1748852. https://www.osti.gov/servlets/purl/1748852. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1748852,
title = {Materials Data on LaNb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one LaNb2O7 sheet oriented in the (0, 0, 1) direction. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.65 Å) and four longer (2.80 Å) La–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent La and two equivalent Nb atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with four equivalent OLa4Nb2 octahedra, corners with ten equivalent OLa2Nb2 trigonal pyramids, edges with five equivalent OLa2Nb2 trigonal pyramids, and faces with two equivalent OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded to four equivalent La and two equivalent Nb atoms to form OLa4Nb2 octahedra that share corners with four equivalent OLa4Nb2 octahedra, corners with sixteen equivalent OLa2Nb2 trigonal pyramids, edges with four equivalent OLa4Nb2 octahedra, and faces with eight equivalent OLa2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1748852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}