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Title: Materials Data on Sr2LaMnCoO7 by Materials Project

Abstract

LaSr2CoMnO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.85 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (1.94 Å) and one longer (2.07 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO6 octahedra, cornersmore » with four equivalent CoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mn3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Co4+ atom to form distorted OSrLa4Co octahedra that share corners with eight OSr4Mn2 octahedra and edges with eight OSrLa4Co octahedra. The corner-sharing octahedra tilt angles range from 11–49°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr4Mn2 octahedra, edges with eight OSrLa4Co octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn3+, and one Co4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1218748
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; Sr2LaMnCoO7; Co-La-Mn-O-Sr
OSTI Identifier:
1740238
DOI:
https://doi.org/10.17188/1740238

Citation Formats

The Materials Project. Materials Data on Sr2LaMnCoO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740238.
The Materials Project. Materials Data on Sr2LaMnCoO7 by Materials Project. United States. doi:https://doi.org/10.17188/1740238
The Materials Project. 2020. "Materials Data on Sr2LaMnCoO7 by Materials Project". United States. doi:https://doi.org/10.17188/1740238. https://www.osti.gov/servlets/purl/1740238. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1740238,
title = {Materials Data on Sr2LaMnCoO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaSr2CoMnO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.85 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (1.94 Å) and one longer (2.07 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mn3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Co4+ atom to form distorted OSrLa4Co octahedra that share corners with eight OSr4Mn2 octahedra and edges with eight OSrLa4Co octahedra. The corner-sharing octahedra tilt angles range from 11–49°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr4Mn2 octahedra, edges with eight OSrLa4Co octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn3+, and one Co4+ atom.},
doi = {10.17188/1740238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}