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Title: Materials Data on K2MnOF5 by Materials Project

Abstract

K2MnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (3.01 Å) and one longer (3.19 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.96 Å) and one longer (3.37 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.80–3.04 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.89 Å) and two longer (2.06 Å) Mn–F bond length. O is bonded in a distorted rectangular see-saw-like geometry to four K atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and onemore » Mn atom. In the third F site, F is bonded in a 2-coordinate geometry to three K and two equivalent Mn atoms.« less

Publication Date:
Other Number(s):
mp-1211959
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; K2MnOF5; F-K-Mn-O
OSTI Identifier:
1656017
DOI:
https://doi.org/10.17188/1656017

Citation Formats

The Materials Project. Materials Data on K2MnOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656017.
The Materials Project. Materials Data on K2MnOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1656017
The Materials Project. 2020. "Materials Data on K2MnOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1656017. https://www.osti.gov/servlets/purl/1656017. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1656017,
title = {Materials Data on K2MnOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (3.01 Å) and one longer (3.19 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.96 Å) and one longer (3.37 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.80–3.04 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.89 Å) and two longer (2.06 Å) Mn–F bond length. O is bonded in a distorted rectangular see-saw-like geometry to four K atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the third F site, F is bonded in a 2-coordinate geometry to three K and two equivalent Mn atoms.},
doi = {10.17188/1656017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}