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Title: Materials Data on Sr2Mn3(BO5)2 by Materials Project

Abstract

Sr2Mn3(BO5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.66 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.82–2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.89–2.38 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. There are two inequivalent B3+ sites. In the firstmore » B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mn+3.33+, and one B3+ atom. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Mn+3.33+, and one B3+ atom to form distorted corner-sharing OSrMn2B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn+3.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+3.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Mn+3.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218788
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; Sr2Mn3(BO5)2; B-Mn-O-Sr
OSTI Identifier:
1653749
DOI:
https://doi.org/10.17188/1653749

Citation Formats

The Materials Project. Materials Data on Sr2Mn3(BO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653749.
The Materials Project. Materials Data on Sr2Mn3(BO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1653749
The Materials Project. 2019. "Materials Data on Sr2Mn3(BO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1653749. https://www.osti.gov/servlets/purl/1653749. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653749,
title = {Materials Data on Sr2Mn3(BO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Mn3(BO5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.66 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.82–2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.89–2.38 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mn+3.33+, and one B3+ atom. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Mn+3.33+, and one B3+ atom to form distorted corner-sharing OSrMn2B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn+3.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+3.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Mn+3.33+ atoms.},
doi = {10.17188/1653749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}