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Title: Materials Data on NdSmO2 by Materials Project

Abstract

SmNdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm2+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sm–O bond lengths. Nd2+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent NdO6 octahedra, edges with four equivalent NdO6 octahedra, and edges with eight equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.50 Å) and two longer (2.53 Å) Nd–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edgemore » and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and two longer (2.50 Å) O–Sm bond lengths. In the third O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and two longer (2.50 Å) O–Sm bond lengths. There are two shorter (2.50 Å) and one longer (2.53 Å) O–Nd bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.50 Å) and one longer (2.53 Å) O–Nd bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1101437
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; NdSmO2; Nd-O-Sm
OSTI Identifier:
1740483
DOI:
https://doi.org/10.17188/1740483

Citation Formats

The Materials Project. Materials Data on NdSmO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740483.
The Materials Project. Materials Data on NdSmO2 by Materials Project. United States. doi:https://doi.org/10.17188/1740483
The Materials Project. 2020. "Materials Data on NdSmO2 by Materials Project". United States. doi:https://doi.org/10.17188/1740483. https://www.osti.gov/servlets/purl/1740483. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740483,
title = {Materials Data on NdSmO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SmNdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm2+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sm–O bond lengths. Nd2+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent NdO6 octahedra, edges with four equivalent NdO6 octahedra, and edges with eight equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.50 Å) and two longer (2.53 Å) Nd–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and two longer (2.50 Å) O–Sm bond lengths. In the third O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and two longer (2.50 Å) O–Sm bond lengths. There are two shorter (2.50 Å) and one longer (2.53 Å) O–Nd bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.50 Å) and one longer (2.53 Å) O–Nd bond lengths.},
doi = {10.17188/1740483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}