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Title: Materials Data on NdO3 by Materials Project

Abstract

NdO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NdO3 sheet oriented in the (2, 0, -1) direction. Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share corners with six ONd3O trigonal pyramids, edges with three equivalent NdO8 hexagonal bipyramids, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Nd and one O atom. The O–O bond length is 1.54 Å. In the third O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids,more » edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-1173028
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; NdO3; Nd-O
OSTI Identifier:
1680920
DOI:
https://doi.org/10.17188/1680920

Citation Formats

The Materials Project. Materials Data on NdO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680920.
The Materials Project. Materials Data on NdO3 by Materials Project. United States. doi:https://doi.org/10.17188/1680920
The Materials Project. 2019. "Materials Data on NdO3 by Materials Project". United States. doi:https://doi.org/10.17188/1680920. https://www.osti.gov/servlets/purl/1680920. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680920,
title = {Materials Data on NdO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NdO3 sheet oriented in the (2, 0, -1) direction. Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share corners with six ONd3O trigonal pyramids, edges with three equivalent NdO8 hexagonal bipyramids, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Nd and one O atom. The O–O bond length is 1.54 Å. In the third O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid.},
doi = {10.17188/1680920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}