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Title: Materials Data on KMnF3 by Materials Project

Abstract

KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.14 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12more » cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-644332
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; KMnF3; F-K-Mn
OSTI Identifier:
1280438
DOI:
https://doi.org/10.17188/1280438

Citation Formats

The Materials Project. Materials Data on KMnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280438.
The Materials Project. Materials Data on KMnF3 by Materials Project. United States. doi:https://doi.org/10.17188/1280438
The Materials Project. 2020. "Materials Data on KMnF3 by Materials Project". United States. doi:https://doi.org/10.17188/1280438. https://www.osti.gov/servlets/purl/1280438. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280438,
title = {Materials Data on KMnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.14 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two Mn2+ atoms.},
doi = {10.17188/1280438},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}