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Title: Materials Data on AlCuH28S2ClO22 by Materials Project

Abstract

(Cu(H2O)6)2(AlH16(SO8)2)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one copper hexahydrate molecule; one hydrochloric acid molecule; and one AlH16(SO8)2 sheet oriented in the (0, 0, 1) direction. In the AlH16(SO8)2 sheet, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bondedmore » in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth 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 (1.63 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-706670
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; AlCuH28S2ClO22; Al-Cl-Cu-H-O-S
OSTI Identifier:
1286253
DOI:
https://doi.org/10.17188/1286253

Citation Formats

The Materials Project. Materials Data on AlCuH28S2ClO22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286253.
The Materials Project. Materials Data on AlCuH28S2ClO22 by Materials Project. United States. doi:https://doi.org/10.17188/1286253
The Materials Project. 2020. "Materials Data on AlCuH28S2ClO22 by Materials Project". United States. doi:https://doi.org/10.17188/1286253. https://www.osti.gov/servlets/purl/1286253. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286253,
title = {Materials Data on AlCuH28S2ClO22 by Materials Project},
author = {The Materials Project},
abstractNote = {(Cu(H2O)6)2(AlH16(SO8)2)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one copper hexahydrate molecule; one hydrochloric acid molecule; and one AlH16(SO8)2 sheet oriented in the (0, 0, 1) direction. In the AlH16(SO8)2 sheet, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth 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 (1.63 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1286253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}