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Title: Materials Data on Sr3Mn2O7 by Materials Project

Abstract

Sr3Mn2O7 crystallizes in the tetragonal I4/mmm 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, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.75 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 2.52–2.75 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedralmore » tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19070
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr3Mn2O7; Mn-O-Sr
OSTI Identifier:
1193854
DOI:
10.17188/1193854

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr3Mn2O7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1193854.
Persson, Kristin, & Project, Materials. Materials Data on Sr3Mn2O7 by Materials Project. United States. doi:10.17188/1193854.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Sr3Mn2O7 by Materials Project". United States. doi:10.17188/1193854. https://www.osti.gov/servlets/purl/1193854. Pub date:Sat Feb 15 00:00:00 EST 2014
@article{osti_1193854,
title = {Materials Data on Sr3Mn2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr3Mn2O7 crystallizes in the tetragonal I4/mmm 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, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.75 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 2.52–2.75 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.},
doi = {10.17188/1193854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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