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Title: Materials Data on MnH8SN2O4F3 by Materials Project

Abstract

MnSO4F3(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MnSO4F3 ribbons oriented in the (1, 0, 0) direction. In each MnSO4F3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, 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 55°. Both Mn–O bond lengths are 2.02 Å. There are two shorter (1.84 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, 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 55°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.84 Å) and two longer (2.00 Å) Mn–F bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging frommore » 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203692
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; MnH8SN2O4F3; F-H-Mn-N-O-S
OSTI Identifier:
1751904
DOI:
https://doi.org/10.17188/1751904

Citation Formats

The Materials Project. Materials Data on MnH8SN2O4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751904.
The Materials Project. Materials Data on MnH8SN2O4F3 by Materials Project. United States. doi:https://doi.org/10.17188/1751904
The Materials Project. 2020. "Materials Data on MnH8SN2O4F3 by Materials Project". United States. doi:https://doi.org/10.17188/1751904. https://www.osti.gov/servlets/purl/1751904. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1751904,
title = {Materials Data on MnH8SN2O4F3 by Materials Project},
author = {The Materials Project},
abstractNote = {MnSO4F3(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MnSO4F3 ribbons oriented in the (1, 0, 0) direction. In each MnSO4F3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, 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 55°. Both Mn–O bond lengths are 2.02 Å. There are two shorter (1.84 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, 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 55°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.84 Å) and two longer (2.00 Å) Mn–F bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn3+ atoms.},
doi = {10.17188/1751904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}