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Title: Materials Data on Ba5Sm8Mn4O21 by Materials Project

Abstract

Ba5Sm8Mn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.38–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.66 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent SmO7 pentagonal bipyramids and edges with two equivalent SmO7more » pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Sm3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sm3+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OBa4SmMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sm3+ atoms to form distorted corner-sharing OBa2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-19471
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; Ba5Sm8Mn4O21; Ba-Mn-O-Sm
OSTI Identifier:
1194506
DOI:
https://doi.org/10.17188/1194506

Citation Formats

The Materials Project. Materials Data on Ba5Sm8Mn4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194506.
The Materials Project. Materials Data on Ba5Sm8Mn4O21 by Materials Project. United States. doi:https://doi.org/10.17188/1194506
The Materials Project. 2020. "Materials Data on Ba5Sm8Mn4O21 by Materials Project". United States. doi:https://doi.org/10.17188/1194506. https://www.osti.gov/servlets/purl/1194506. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1194506,
title = {Materials Data on Ba5Sm8Mn4O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Sm8Mn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.38–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.66 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent SmO7 pentagonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Sm3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sm3+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OBa4SmMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sm3+ atoms to form distorted corner-sharing OBa2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1194506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}