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Title: Materials Data on K2ZnH12(SO7)2 by Materials Project

Abstract

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two O2- atoms. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1180986
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; K2ZnH12(SO7)2; H-K-O-S-Zn
OSTI Identifier:
1679775
DOI:
https://doi.org/10.17188/1679775

Citation Formats

The Materials Project. Materials Data on K2ZnH12(SO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679775.
The Materials Project. Materials Data on K2ZnH12(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679775
The Materials Project. 2020. "Materials Data on K2ZnH12(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679775. https://www.osti.gov/servlets/purl/1679775. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679775,
title = {Materials Data on K2ZnH12(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second 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 third 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 fourth 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 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 distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two O2- atoms. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.},
doi = {10.17188/1679775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}