Materials Data on Co3CuH56(SO11)4 by Materials Project

doi:10.17188/1685877

Title: Materials Data on Co3CuH56(SO11)4 by Materials Project

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Abstract

(Co(H2O)6)3Cu(H2O)10(SO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three cobalt hexahydrate molecules, four sulfuric acid molecules, and one Cu(H2O)10 cluster. In the Cu(H2O)10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and onemore »« less

Publication Date:: 2019-01-13

Other Number(s):: mp-1229150

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Co-Cu-H-O-S; Co3CuH56(SO11)4; crystal structure

OSTI Identifier:: 1685877

DOI:: https://doi.org/10.17188/1685877

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                    Materials Data on Co3CuH56(SO11)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685877.

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                    Materials Data on Co3CuH56(SO11)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685877

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                    2019.  
"Materials Data on Co3CuH56(SO11)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685877.  https://www.osti.gov/servlets/purl/1685877. Pub date:Sun Jan 13 04:00:00 UTC 2019

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@article{osti_1685877,

  title        = {Materials Data on Co3CuH56(SO11)4 by Materials Project},

  
  abstractNote = {(Co(H2O)6)3Cu(H2O)10(SO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three cobalt hexahydrate molecules, four sulfuric acid molecules, and one Cu(H2O)10 cluster. In the Cu(H2O)10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cu and two H atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three H atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms.},

  doi          = {10.17188/1685877},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685877

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