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Title: Materials Data on AlH20Ru(Cl3O5)2 by Materials Project

Abstract

RuAlH16(O4Cl3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two RuAlH16(O4Cl3)2 ribbons oriented in the (1, 0, 1) direction. In each RuAlH16(O4Cl3)2 ribbon, Ru3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.40 Å) Ru–Cl bond lengths. Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.90 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bondedmore » in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ru3+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-603609
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; AlH20Ru(Cl3O5)2; Al-Cl-H-O-Ru
OSTI Identifier:
1272874
DOI:
10.17188/1272874

Citation Formats

The Materials Project. Materials Data on AlH20Ru(Cl3O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272874.
The Materials Project. Materials Data on AlH20Ru(Cl3O5)2 by Materials Project. United States. doi:10.17188/1272874.
The Materials Project. 2020. "Materials Data on AlH20Ru(Cl3O5)2 by Materials Project". United States. doi:10.17188/1272874. https://www.osti.gov/servlets/purl/1272874. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1272874,
title = {Materials Data on AlH20Ru(Cl3O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RuAlH16(O4Cl3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two RuAlH16(O4Cl3)2 ribbons oriented in the (1, 0, 1) direction. In each RuAlH16(O4Cl3)2 ribbon, Ru3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.40 Å) Ru–Cl bond lengths. Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.90 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ru3+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom.},
doi = {10.17188/1272874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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