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Title: Materials Data on Sm2AlNO3 by Materials Project

Abstract

Sm2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Sm–N bond lengths are 2.63 Å. There are one shorter (2.32 Å) and four longer (2.65 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Sm–N bond length is 2.33 Å. There are four shorter (2.52 Å) and four longer (2.63 Å) Sm–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 11°. The Al–N bond length is 2.01 Å. There are four shorter (1.86 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Sm3+ and one Al3+ atom to form distorted NSm5Al octahedra that share a cornercorner with one OSm5Al octahedra, corners with four equivalent NSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sm3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Sm3+ and one Al3+ atom to form distorted OSm5Al octahedra that share a cornercorner with one NSm5Al octahedra, corners with four equivalent OSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°.« less

Authors:
Publication Date:
Other Number(s):
mp-1025276
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; Sm2AlNO3; Al-N-O-Sm
OSTI Identifier:
1355247
DOI:
https://doi.org/10.17188/1355247

Citation Formats

The Materials Project. Materials Data on Sm2AlNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355247.
The Materials Project. Materials Data on Sm2AlNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1355247
The Materials Project. 2020. "Materials Data on Sm2AlNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1355247. https://www.osti.gov/servlets/purl/1355247. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1355247,
title = {Materials Data on Sm2AlNO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Sm–N bond lengths are 2.63 Å. There are one shorter (2.32 Å) and four longer (2.65 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Sm–N bond length is 2.33 Å. There are four shorter (2.52 Å) and four longer (2.63 Å) Sm–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 11°. The Al–N bond length is 2.01 Å. There are four shorter (1.86 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Sm3+ and one Al3+ atom to form distorted NSm5Al octahedra that share a cornercorner with one OSm5Al octahedra, corners with four equivalent NSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sm3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Sm3+ and one Al3+ atom to form distorted OSm5Al octahedra that share a cornercorner with one NSm5Al octahedra, corners with four equivalent OSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°.},
doi = {10.17188/1355247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}