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Title: Materials Data on BaSr3Mn3O10 by Materials Project

Abstract

BaSr3Mn3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.98 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.16 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.79–2.14 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt anglesmore » are 9°. There are a spread of Mn–O bond distances ranging from 1.82–2.18 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, three Sr2+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two Sr2+, and two Mn4+ atoms to form distorted corner-sharing OBa2Sr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two Mn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227783
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; BaSr3Mn3O10; Ba-Mn-O-Sr
OSTI Identifier:
1689363
DOI:
https://doi.org/10.17188/1689363

Citation Formats

The Materials Project. Materials Data on BaSr3Mn3O10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689363.
The Materials Project. Materials Data on BaSr3Mn3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1689363
The Materials Project. 2019. "Materials Data on BaSr3Mn3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1689363. https://www.osti.gov/servlets/purl/1689363. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1689363,
title = {Materials Data on BaSr3Mn3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr3Mn3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.98 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.16 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.79–2.14 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.82–2.18 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, three Sr2+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two Sr2+, and two Mn4+ atoms to form distorted corner-sharing OBa2Sr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two Mn4+ atoms.},
doi = {10.17188/1689363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}