Materials Data on RbCrH12(SO4)2 by Materials Project

doi:10.17188/1675793

Title: Materials Data on RbCrH12(SO4)2 by Materials Project

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Abstract

RbCrH12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.83 Å. Cr3+ is bonded in a hexagonal bipyramidal geometry to six equivalent H1+ and two equivalent O2- atoms. All Cr–H bond lengths are 1.62 Å. Both Cr–O bond lengths are 2.14 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cr3+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. S is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one H1+, and one S atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212271

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; RbCrH12(SO4)2; Cr-H-O-Rb-S

OSTI Identifier:: 1675793

DOI:: https://doi.org/10.17188/1675793

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                    The Materials Project. Materials Data on RbCrH12(SO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675793.

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                    The Materials Project. Materials Data on RbCrH12(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675793

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                    The Materials Project. 2019.  
"Materials Data on RbCrH12(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675793.  https://www.osti.gov/servlets/purl/1675793. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675793,

  title        = {Materials Data on RbCrH12(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbCrH12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.83 Å. Cr3+ is bonded in a hexagonal bipyramidal geometry to six equivalent H1+ and two equivalent O2- atoms. All Cr–H bond lengths are 1.62 Å. Both Cr–O bond lengths are 2.14 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cr3+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. S is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one H1+, and one S atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three equivalent H1+ atoms.},

  doi          = {10.17188/1675793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1675793

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