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Title: Materials Data on Sr2YMn2O7 by Materials Project

Abstract

Sr2YMn2O7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m 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 distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. 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 2.38–3.08 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 7–16°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners withmore » five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Y3+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Y3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Mn+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3YMn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218597
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; Sr2YMn2O7; Mn-O-Sr-Y
OSTI Identifier:
1753215
DOI:
https://doi.org/10.17188/1753215

Citation Formats

The Materials Project. Materials Data on Sr2YMn2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753215.
The Materials Project. Materials Data on Sr2YMn2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1753215
The Materials Project. 2020. "Materials Data on Sr2YMn2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1753215. https://www.osti.gov/servlets/purl/1753215. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1753215,
title = {Materials Data on Sr2YMn2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2YMn2O7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m 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 distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. 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 2.38–3.08 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 7–16°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Y3+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Y3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Mn+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3YMn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.},
doi = {10.17188/1753215},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}