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Title: Materials Data on K4Mn2H16S4O23 by Materials Project

Abstract

K4Mn2H16S4O23 crystallizes in the triclinic P1 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 three O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.70–3.21 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.81 Å) and one longer (3.03 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–3.04 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–2.97 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share cornersmore » with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.43 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.42 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.56 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two K1+, one Mn5+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn5+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Mn5+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698687
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; K4Mn2H16S4O23; H-K-Mn-O-S
OSTI Identifier:
1285425
DOI:
10.17188/1285425

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4Mn2H16S4O23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285425.
Persson, Kristin, & Project, Materials. Materials Data on K4Mn2H16S4O23 by Materials Project. United States. doi:10.17188/1285425.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K4Mn2H16S4O23 by Materials Project". United States. doi:10.17188/1285425. https://www.osti.gov/servlets/purl/1285425. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285425,
title = {Materials Data on K4Mn2H16S4O23 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4Mn2H16S4O23 crystallizes in the triclinic P1 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 three O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.70–3.21 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.81 Å) and one longer (3.03 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–3.04 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–2.97 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.43 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.42 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.56 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two K1+, one Mn5+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn5+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Mn5+ and two H1+ atoms.},
doi = {10.17188/1285425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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