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Title: Materials Data on NaMn2O4 by Materials Project

Abstract

NaMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. 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 a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. There are a spread of Mn–O bond distances ranging from 1.88–2.16 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the second O2- site,more » O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the fifth O2- site, O2- is bonded to two Na1+ and four Mn+3.50+ atoms to form distorted ONa2Mn4 octahedra that share corners with two equivalent ONa2Mn4 octahedra, edges with two equivalent ONa2Mn4 octahedra, and edges with four ONa2Mn2 tetrahedra. The corner-sharing octahedral tilt angles are 46°.« less

Publication Date:
Other Number(s):
mp-774174
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:
1302400
DOI:
10.17188/1302400

Citation Formats

The Materials Project. Materials Data on NaMn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302400.
The Materials Project. Materials Data on NaMn2O4 by Materials Project. United States. doi:10.17188/1302400.
The Materials Project. 2020. "Materials Data on NaMn2O4 by Materials Project". United States. doi:10.17188/1302400. https://www.osti.gov/servlets/purl/1302400. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1302400,
title = {Materials Data on NaMn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. 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 a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. There are a spread of Mn–O bond distances ranging from 1.88–2.16 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the fifth O2- site, O2- is bonded to two Na1+ and four Mn+3.50+ atoms to form distorted ONa2Mn4 octahedra that share corners with two equivalent ONa2Mn4 octahedra, edges with two equivalent ONa2Mn4 octahedra, and edges with four ONa2Mn2 tetrahedra. The corner-sharing octahedral tilt angles are 46°.},
doi = {10.17188/1302400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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