Materials Data on RbDy(SO6)2 by Materials Project

doi:10.17188/1679256

Title: Materials Data on RbDy(SO6)2 by Materials Project

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Abstract

(RbDyS2O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two RbDyS2O11 sheets oriented in the (0, 1, 0) direction. In each RbDyS2O11 sheet, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.46 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one DyO7 pentagonal bipyramid and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one DyO7 pentagonal bipyramid and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are eleven inequivalent O sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1211265

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; RbDy(SO6)2; Dy-O-Rb-S

OSTI Identifier:: 1679256

DOI:: https://doi.org/10.17188/1679256

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                    The Materials Project. Materials Data on RbDy(SO6)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679256.

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                    The Materials Project. Materials Data on RbDy(SO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679256

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                    The Materials Project. 2019.  
"Materials Data on RbDy(SO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679256.  https://www.osti.gov/servlets/purl/1679256. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1679256,

  title        = {Materials Data on RbDy(SO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(RbDyS2O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two RbDyS2O11 sheets oriented in the (0, 1, 0) direction. In each RbDyS2O11 sheet, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.46 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one DyO7 pentagonal bipyramid and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one DyO7 pentagonal bipyramid and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Dy and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Dy atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Dy, and one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Dy and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Dy, and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a linear geometry to one Dy and one S atom.},

  doi          = {10.17188/1679256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1679256

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