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Title: Materials Data on ZnH6C2(SO3)2 by Materials Project

Abstract

ZnC2H6(SO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 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 one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to onemore » C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one C4+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698301
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; ZnH6C2(SO3)2; C-H-O-S-Zn
OSTI Identifier:
1285315
DOI:
https://doi.org/10.17188/1285315

Citation Formats

The Materials Project. Materials Data on ZnH6C2(SO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285315.
The Materials Project. Materials Data on ZnH6C2(SO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285315
The Materials Project. 2020. "Materials Data on ZnH6C2(SO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285315. https://www.osti.gov/servlets/purl/1285315. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1285315,
title = {Materials Data on ZnH6C2(SO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC2H6(SO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 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 one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one C4+, and one H1+ atom.},
doi = {10.17188/1285315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}