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Title: Materials Data on K6Sb2H18S8O9 by Materials Project

Abstract

K6Sb2H18S8O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted pentagonal bipyramidal geometry to one H1+, one S2-, and five O2- atoms. The K–H bond length is 2.73 Å. The K–S bond length is 3.16 Å. There are a spread of K–O bond distances ranging from 2.70–3.17 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one S2- and one O2- atom. The K–S bond length is 3.65 Å. The K–O bond length is 2.68 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four H1+, three S2-, and one O2- atom. There are a spread of K–H bond distances ranging from 2.60–2.84 Å. There are a spread of K–S bond distances ranging from 3.04–3.24 Å. The K–O bond length is 2.69 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to three H1+, three S2-, and two O2- atoms. There are two shorter (2.66 Å) and one longer (2.84 Å) K–H bond lengths. There are two shorter (3.08 Å) and one longer (3.31 Å) K–S bondmore » lengths. There are one shorter (2.72 Å) and one longer (2.77 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to three H1+, one S2-, and four O2- atoms. There are one shorter (2.53 Å) and two longer (2.67 Å) K–H bond lengths. The K–S bond length is 3.17 Å. There are a spread of K–O bond distances ranging from 2.71–2.94 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+, one S2-, and three O2- atoms. The K–H bond length is 2.80 Å. The K–S bond length is 3.20 Å. There are one shorter (2.71 Å) and two longer (2.88 Å) K–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to two H1+, one S2-, and one O2- atom. There is one shorter (1.74 Å) and one longer (1.75 Å) Sb–H bond length. The Sb–S bond length is 2.94 Å. The Sb–O bond length is 2.15 Å. In the second Sb5+ site, Sb5+ is bonded in a 2-coordinate geometry to two S2- and one O2- atom. There are one shorter (2.37 Å) and one longer (2.82 Å) Sb–S bond lengths. The Sb–O bond length is 2.09 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 2.00 Å. The H–O bond length is 1.04 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.41 Å. In the eighth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one K1+ and one Sb5+ atom. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and one H1+ atom. In the tenth 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 eleventh H1+ site, H1+ is bonded in a water-like geometry to one K1+ and one Sb5+ atom. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a 1-coordinate geometry to one K1+ and one H1+ atom. In the fourteenth 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 fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth 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 seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one S2- atom. The S–S bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb5+ and one H1+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one H1+, one S2-, and one O2- atom. The S–O bond length is 1.54 Å. In the fourth S2- site, S2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two K1+ and one H1+ atom. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+, one Sb5+, and one S2- atom. The S–S bond length is 2.09 Å. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two S2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sb5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sb5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695307
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; K6Sb2H18S8O9; H-K-O-S-Sb
OSTI Identifier:
1284819
DOI:
10.17188/1284819

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K6Sb2H18S8O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284819.
Persson, Kristin, & Project, Materials. Materials Data on K6Sb2H18S8O9 by Materials Project. United States. doi:10.17188/1284819.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K6Sb2H18S8O9 by Materials Project". United States. doi:10.17188/1284819. https://www.osti.gov/servlets/purl/1284819. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284819,
title = {Materials Data on K6Sb2H18S8O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K6Sb2H18S8O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted pentagonal bipyramidal geometry to one H1+, one S2-, and five O2- atoms. The K–H bond length is 2.73 Å. The K–S bond length is 3.16 Å. There are a spread of K–O bond distances ranging from 2.70–3.17 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one S2- and one O2- atom. The K–S bond length is 3.65 Å. The K–O bond length is 2.68 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four H1+, three S2-, and one O2- atom. There are a spread of K–H bond distances ranging from 2.60–2.84 Å. There are a spread of K–S bond distances ranging from 3.04–3.24 Å. The K–O bond length is 2.69 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to three H1+, three S2-, and two O2- atoms. There are two shorter (2.66 Å) and one longer (2.84 Å) K–H bond lengths. There are two shorter (3.08 Å) and one longer (3.31 Å) K–S bond lengths. There are one shorter (2.72 Å) and one longer (2.77 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to three H1+, one S2-, and four O2- atoms. There are one shorter (2.53 Å) and two longer (2.67 Å) K–H bond lengths. The K–S bond length is 3.17 Å. There are a spread of K–O bond distances ranging from 2.71–2.94 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+, one S2-, and three O2- atoms. The K–H bond length is 2.80 Å. The K–S bond length is 3.20 Å. There are one shorter (2.71 Å) and two longer (2.88 Å) K–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to two H1+, one S2-, and one O2- atom. There is one shorter (1.74 Å) and one longer (1.75 Å) Sb–H bond length. The Sb–S bond length is 2.94 Å. The Sb–O bond length is 2.15 Å. In the second Sb5+ site, Sb5+ is bonded in a 2-coordinate geometry to two S2- and one O2- atom. There are one shorter (2.37 Å) and one longer (2.82 Å) Sb–S bond lengths. The Sb–O bond length is 2.09 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 2.00 Å. The H–O bond length is 1.04 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.41 Å. In the eighth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one K1+ and one Sb5+ atom. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and one H1+ atom. In the tenth 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 eleventh H1+ site, H1+ is bonded in a water-like geometry to one K1+ and one Sb5+ atom. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a 1-coordinate geometry to one K1+ and one H1+ atom. In the fourteenth 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 fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth 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 seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one S2- atom. The S–S bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb5+ and one H1+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one H1+, one S2-, and one O2- atom. The S–O bond length is 1.54 Å. In the fourth S2- site, S2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two K1+ and one H1+ atom. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+, one Sb5+, and one S2- atom. The S–S bond length is 2.09 Å. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two S2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sb5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sb5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom.},
doi = {10.17188/1284819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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