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Title: Materials Data on K2NaMnF6 by Materials Project

Abstract

K2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (2.94 Å) and eight longer (3.02 Å) K–F bond lengths. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.11 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bondedmore » to four equivalent K1+, one Na1+, and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FK4NaMn octahedra. The corner-sharing octahedra tilt angles range from 0–3°.« less

Authors:
Publication Date:
Other Number(s):
mp-1079339
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2NaMnF6; F-K-Mn-Na
OSTI Identifier:
1683244
DOI:
https://doi.org/10.17188/1683244

Citation Formats

The Materials Project. Materials Data on K2NaMnF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683244.
The Materials Project. Materials Data on K2NaMnF6 by Materials Project. United States. doi:https://doi.org/10.17188/1683244
The Materials Project. 2020. "Materials Data on K2NaMnF6 by Materials Project". United States. doi:https://doi.org/10.17188/1683244. https://www.osti.gov/servlets/purl/1683244. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1683244,
title = {Materials Data on K2NaMnF6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (2.94 Å) and eight longer (3.02 Å) K–F bond lengths. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.11 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bonded to four equivalent K1+, one Na1+, and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FK4NaMn octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},
doi = {10.17188/1683244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}