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Title: Materials Data on SrMnO3 by Materials Project

Abstract

SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sr–O bond distances ranging from 2.77–2.83 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 1.93 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that sharemore » corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193101
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; SrMnO3; Mn-O-Sr
OSTI Identifier:
1744138
DOI:
https://doi.org/10.17188/1744138

Citation Formats

The Materials Project. Materials Data on SrMnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744138.
The Materials Project. Materials Data on SrMnO3 by Materials Project. United States. doi:https://doi.org/10.17188/1744138
The Materials Project. 2020. "Materials Data on SrMnO3 by Materials Project". United States. doi:https://doi.org/10.17188/1744138. https://www.osti.gov/servlets/purl/1744138. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744138,
title = {Materials Data on SrMnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sr–O bond distances ranging from 2.77–2.83 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 1.93 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms.},
doi = {10.17188/1744138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}