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Title: Materials Data on KMnAs3F18 by Materials Project

Abstract

KMnAs3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.92 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the second F1- site, F1-more » is bonded in a distorted linear geometry to one K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195473
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; KMnAs3F18; As-F-K-Mn
OSTI Identifier:
1654827
DOI:
https://doi.org/10.17188/1654827

Citation Formats

The Materials Project. Materials Data on KMnAs3F18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654827.
The Materials Project. Materials Data on KMnAs3F18 by Materials Project. United States. doi:https://doi.org/10.17188/1654827
The Materials Project. 2020. "Materials Data on KMnAs3F18 by Materials Project". United States. doi:https://doi.org/10.17188/1654827. https://www.osti.gov/servlets/purl/1654827. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1654827,
title = {Materials Data on KMnAs3F18 by Materials Project},
author = {The Materials Project},
abstractNote = {KMnAs3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.92 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1654827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}