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Title: Materials Data on Sr4Mn3BO10 by Materials Project

Abstract

Sr4Mn3BO3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.64–3.01 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 2.59–2.79 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms.more » There is three shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.40 Å) and one longer (1.41 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Mn3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1208718
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; Sr4Mn3BO10; B-Mn-O-Sr
OSTI Identifier:
1655623
DOI:
https://doi.org/10.17188/1655623

Citation Formats

The Materials Project. Materials Data on Sr4Mn3BO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655623.
The Materials Project. Materials Data on Sr4Mn3BO10 by Materials Project. United States. doi:https://doi.org/10.17188/1655623
The Materials Project. 2020. "Materials Data on Sr4Mn3BO10 by Materials Project". United States. doi:https://doi.org/10.17188/1655623. https://www.osti.gov/servlets/purl/1655623. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1655623,
title = {Materials Data on Sr4Mn3BO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Mn3BO3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.64–3.01 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 2.59–2.79 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.40 Å) and one longer (1.41 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Mn3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one B3+ atom.},
doi = {10.17188/1655623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}