Materials Data on CrH10SO9 by Materials Project

doi:10.17188/1282250

Title: Materials Data on CrH10SO9 by Materials Project

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Abstract

Cr(HO)6CrH10(SO5)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one Cr(HO)6 cluster, and one CrH10(SO5)2 cluster. In the Cr(HO)6 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.08 Å. There are three inequivalent H1+ sites. In the first 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 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 O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the CrH10(SO5)2 cluster, Cr2+ is bonded in a square co-planarmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-744790

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; CrH10SO9; Cr-H-O-S

OSTI Identifier:: 1282250

DOI:: https://doi.org/10.17188/1282250

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                    The Materials Project. Materials Data on CrH10SO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282250.

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                    The Materials Project. Materials Data on CrH10SO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282250

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                    The Materials Project. 2020.  
"Materials Data on CrH10SO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282250.  https://www.osti.gov/servlets/purl/1282250. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282250,

  title        = {Materials Data on CrH10SO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr(HO)6CrH10(SO5)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one Cr(HO)6 cluster, and one CrH10(SO5)2 cluster. In the Cr(HO)6 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.08 Å. There are three inequivalent H1+ sites. In the first 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 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 O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the CrH10(SO5)2 cluster, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.01 Å. There are five inequivalent H1+ sites. In the first 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 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 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 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 0.97 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two 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 single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.},

  doi          = {10.17188/1282250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282250

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