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Title: Materials Data on Na2MnF5 by Materials Project

Abstract

Na2MnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.89 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–F bond distances ranging from 1.88–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. Inmore » the third F1- site, F1- is bonded to two Na1+ and two Mn3+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom.« less

Publication Date:
Other Number(s):
mp-555618
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; Na2MnF5; F-Mn-Na
OSTI Identifier:
1268910
DOI:
10.17188/1268910

Citation Formats

The Materials Project. Materials Data on Na2MnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268910.
The Materials Project. Materials Data on Na2MnF5 by Materials Project. United States. doi:10.17188/1268910.
The Materials Project. 2020. "Materials Data on Na2MnF5 by Materials Project". United States. doi:10.17188/1268910. https://www.osti.gov/servlets/purl/1268910. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268910,
title = {Materials Data on Na2MnF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.89 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–F bond distances ranging from 1.88–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded to two Na1+ and two Mn3+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom.},
doi = {10.17188/1268910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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