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Title: Materials Data on Ba8Mn8O21 by Materials Project

Abstract

Ba8Mn8O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distortedmore » q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.16 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.06 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-694888
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; Ba8Mn8O21; Ba-Mn-O
OSTI Identifier:
1284705
DOI:
https://doi.org/10.17188/1284705

Citation Formats

The Materials Project. Materials Data on Ba8Mn8O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284705.
The Materials Project. Materials Data on Ba8Mn8O21 by Materials Project. United States. doi:https://doi.org/10.17188/1284705
The Materials Project. 2020. "Materials Data on Ba8Mn8O21 by Materials Project". United States. doi:https://doi.org/10.17188/1284705. https://www.osti.gov/servlets/purl/1284705. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1284705,
title = {Materials Data on Ba8Mn8O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Mn8O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.16 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.06 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms.},
doi = {10.17188/1284705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}