Materials Data on AsH25(ClO)10 by Materials Project

doi:10.17188/1728746

Title: Materials Data on AsH25(ClO)10 by Materials Project

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Abstract

H5O2AsCl6((H2O)2HCl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, four (H2O)2HCl clusters, and four AsCl6 clusters. In each (H2O)2HCl cluster, there are twenty 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 1.01 Å. The H–Cl bond length is 2.02 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.89 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.90 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+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1229273

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; AsH25(ClO)10; As-Cl-H-O

OSTI Identifier:: 1728746

DOI:: https://doi.org/10.17188/1728746

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                    The Materials Project. Materials Data on AsH25(ClO)10 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728746.

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                    The Materials Project. Materials Data on AsH25(ClO)10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728746

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                    The Materials Project. 2019.  
"Materials Data on AsH25(ClO)10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728746.  https://www.osti.gov/servlets/purl/1728746. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1728746,

  title        = {Materials Data on AsH25(ClO)10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H5O2AsCl6((H2O)2HCl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, four (H2O)2HCl clusters, and four AsCl6 clusters. In each (H2O)2HCl cluster, there are twenty 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 1.01 Å. The H–Cl bond length is 2.02 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.89 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.90 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.93 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.93 Å. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth 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 seventeenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.24 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two H1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. In each AsCl6 cluster, As5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.27–2.30 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom.},

  doi          = {10.17188/1728746},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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