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Title: Materials Data on K4Mg2H16S4O23 by Materials Project

Abstract

K4Mg2H16S4O23 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 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.70 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.84–3.08 Å. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.63 Å. There are a spread of K–O bond distances ranging from 2.66–2.84 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 (2.72 Å) and one longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.14 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site,more » Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. There are sixteen inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 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 K1+ and 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 O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 O2- atom. The H–O bond length is 0.97 Å. In the sixteenth 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. There are four inequivalent S+5.50+ sites. In the first S+5.50+ site, S+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 trigonal bipyramid. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 trigonal bipyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the fourth S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+5.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S+5.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+5.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one S+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+5.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one Mg2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S+5.50+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S+5.50+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-686527
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; K4Mg2H16S4O23; H-K-Mg-O-S
OSTI Identifier:
1284347
DOI:
https://doi.org/10.17188/1284347

Citation Formats

The Materials Project. Materials Data on K4Mg2H16S4O23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284347.
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The Materials Project. Materials Data on K4Mg2H16S4O23 by Materials Project. United States. doi:https://doi.org/10.17188/1284347
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The Materials Project. 2020. "Materials Data on K4Mg2H16S4O23 by Materials Project". United States. doi:https://doi.org/10.17188/1284347. https://www.osti.gov/servlets/purl/1284347. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1284347,
title = {Materials Data on K4Mg2H16S4O23 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Mg2H16S4O23 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 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.70 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.84–3.08 Å. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.63 Å. There are a spread of K–O bond distances ranging from 2.66–2.84 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 (2.72 Å) and one longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.14 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. There are sixteen inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 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 K1+ and 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 O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 O2- atom. The H–O bond length is 0.97 Å. In the sixteenth 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. There are four inequivalent S+5.50+ sites. In the first S+5.50+ site, S+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 trigonal bipyramid. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 trigonal bipyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the fourth S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+5.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S+5.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+5.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one S+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+5.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one Mg2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S+5.50+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S+5.50+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.},
doi = {10.17188/1284347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1284347
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