DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SrLaMnFeO6 by Materials Project

Abstract

SrLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.01 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry tomore » two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1218252
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; SrLaMnFeO6; Fe-La-Mn-O-Sr
OSTI Identifier:
1663040
DOI:
https://doi.org/10.17188/1663040

Citation Formats

The Materials Project. Materials Data on SrLaMnFeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663040.
The Materials Project. Materials Data on SrLaMnFeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1663040
The Materials Project. 2020. "Materials Data on SrLaMnFeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1663040. https://www.osti.gov/servlets/purl/1663040. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1663040,
title = {Materials Data on SrLaMnFeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.01 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom.},
doi = {10.17188/1663040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}