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Title: Materials Data on K4Mn2S4O19 by Materials Project

Abstract

K4Mn2S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.22 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.94 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.20 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distortedmore » MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.33 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn5+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one S6+, and one O2- atom. The O–O bond length is 2.34 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Mn5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn5+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199803
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; K4Mn2S4O19; K-Mn-O-S
OSTI Identifier:
1745795
DOI:
https://doi.org/10.17188/1745795

Citation Formats

The Materials Project. Materials Data on K4Mn2S4O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745795.
The Materials Project. Materials Data on K4Mn2S4O19 by Materials Project. United States. doi:https://doi.org/10.17188/1745795
The Materials Project. 2020. "Materials Data on K4Mn2S4O19 by Materials Project". United States. doi:https://doi.org/10.17188/1745795. https://www.osti.gov/servlets/purl/1745795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1745795,
title = {Materials Data on K4Mn2S4O19 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Mn2S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.22 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.94 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.20 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.33 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn5+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one S6+, and one O2- atom. The O–O bond length is 2.34 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Mn5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn5+, and one S6+ atom.},
doi = {10.17188/1745795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}