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Title: Materials Data on NaMn16O32 by Materials Project

Abstract

NaMn16O32 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. There are three inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded inmore » a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.94+ atoms to form distorted corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1003635
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; NaMn16O32; Mn-Na-O
OSTI Identifier:
1292222
DOI:
10.17188/1292222

Citation Formats

Persson, Kristin. Materials Data on NaMn16O32 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292222.
Persson, Kristin. Materials Data on NaMn16O32 by Materials Project. United States. doi:10.17188/1292222.
Persson, Kristin. 2020. "Materials Data on NaMn16O32 by Materials Project". United States. doi:10.17188/1292222. https://www.osti.gov/servlets/purl/1292222. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1292222,
title = {Materials Data on NaMn16O32 by Materials Project},
author = {Persson, Kristin},
abstractNote = {NaMn16O32 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. There are three inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.94+ atoms to form distorted corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms.},
doi = {10.17188/1292222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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