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Title: Materials Data on Na4Mn9O18 by Materials Project

Abstract

Na4Mn9O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. There are nine inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to five O2- atomsmore » to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the eighth Mn+3.56+ site, Mn+3.56+ 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 1.89–2.01 Å. In the ninth Mn+3.56+ site, Mn+3.56+ 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 1.91–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.56+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Mn+3.56+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form a mixture of corner and edge-sharing ONa2Mn3 square pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form a mixture of distorted corner and edge-sharing ONa2Mn3 square pyramids. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Mn+3.56+ atoms.« less

Publication Date:
Other Number(s):
mp-1094147
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; Na4Mn9O18; Mn-Na-O
OSTI Identifier:
1745120
DOI:
https://doi.org/10.17188/1745120

Citation Formats

The Materials Project. Materials Data on Na4Mn9O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745120.
The Materials Project. Materials Data on Na4Mn9O18 by Materials Project. United States. doi:https://doi.org/10.17188/1745120
The Materials Project. 2020. "Materials Data on Na4Mn9O18 by Materials Project". United States. doi:https://doi.org/10.17188/1745120. https://www.osti.gov/servlets/purl/1745120. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745120,
title = {Materials Data on Na4Mn9O18 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Mn9O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. There are nine inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the eighth Mn+3.56+ site, Mn+3.56+ 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 1.89–2.01 Å. In the ninth Mn+3.56+ site, Mn+3.56+ 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 1.91–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.56+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Mn+3.56+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form distorted edge-sharing ONa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form a mixture of corner and edge-sharing ONa2Mn3 square pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.56+ atoms to form a mixture of distorted corner and edge-sharing ONa2Mn3 square pyramids. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Mn+3.56+ atoms.},
doi = {10.17188/1745120},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}