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Title: Materials Data on K2MnSO4F3 by Materials Project

Abstract

K2MnSO4F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. There are a spread of K–F bond distances ranging from 2.81–2.98 Å. Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Both Mn–O bond lengths are 2.03 Å. There is two shorter (1.87 Å) and two longer (2.12 Å) Mn–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one S6+ atom. There are two inequivalentmore » F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Mn3+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1194192
Report Number(s):
mp-19304
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K2MnSO4F3; F-K-Mn-O-S

Citation Formats

The Materials Project. Materials Data on K2MnSO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194192.
The Materials Project. Materials Data on K2MnSO4F3 by Materials Project. United States. https://doi.org/10.17188/1194192
The Materials Project. 2020. "Materials Data on K2MnSO4F3 by Materials Project". United States. https://doi.org/10.17188/1194192. https://www.osti.gov/servlets/purl/1194192.
@article{osti_1194192,
title = {Materials Data on K2MnSO4F3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MnSO4F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. There are a spread of K–F bond distances ranging from 2.81–2.98 Å. Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Both Mn–O bond lengths are 2.03 Å. There is two shorter (1.87 Å) and two longer (2.12 Å) Mn–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Mn3+ atoms.},
doi = {10.17188/1194192},
url = {https://www.osti.gov/biblio/1194192}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}