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Title: Materials Data on NaMn2O4 by Materials Project

Abstract

NaMn2O4 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are two shorter (2.17 Å) and two longer (2.18 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are two shorter (2.18 Å) and two longer (2.22 Å) Na–O bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99more » Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1004376
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; NaMn2O4; Mn-Na-O
OSTI Identifier:
1303032
DOI:
10.17188/1303032

Citation Formats

Persson, Kristin. Materials Data on NaMn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303032.
Persson, Kristin. Materials Data on NaMn2O4 by Materials Project. United States. doi:10.17188/1303032.
Persson, Kristin. 2020. "Materials Data on NaMn2O4 by Materials Project". United States. doi:10.17188/1303032. https://www.osti.gov/servlets/purl/1303032. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1303032,
title = {Materials Data on NaMn2O4 by Materials Project},
author = {Persson, Kristin},
abstractNote = {NaMn2O4 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are two shorter (2.17 Å) and two longer (2.18 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are two shorter (2.18 Å) and two longer (2.22 Å) Na–O bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.},
doi = {10.17188/1303032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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