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Title: Materials Data on K4ZnH6(S2O9)2 by Materials Project

Abstract

K4ZnH6(S2O9)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.66–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.70–3.19 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.48 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent S6+ sites.more » In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.68 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-703836
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; K4ZnH6(S2O9)2; H-K-O-S-Zn
OSTI Identifier:
1285660
DOI:
10.17188/1285660

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4ZnH6(S2O9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285660.
Persson, Kristin, & Project, Materials. Materials Data on K4ZnH6(S2O9)2 by Materials Project. United States. doi:10.17188/1285660.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K4ZnH6(S2O9)2 by Materials Project". United States. doi:10.17188/1285660. https://www.osti.gov/servlets/purl/1285660. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285660,
title = {Materials Data on K4ZnH6(S2O9)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4ZnH6(S2O9)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.66–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.70–3.19 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.48 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.68 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.},
doi = {10.17188/1285660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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