Materials Data on MgCd2(ClO2)6 by Materials Project

doi:10.17188/1685786

Title: Materials Data on MgCd2(ClO2)6 by Materials Project

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Abstract

MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Cd atoms.more »« less

Publication Date:: 2020-04-28

Other Number(s):: mp-1181359

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; Cd-Cl-Mg-O; crystal structure; MgCd2(ClO2)6

OSTI Identifier:: 1685786

DOI:: https://doi.org/10.17188/1685786

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                    Materials Data on MgCd2(ClO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685786.

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                    Materials Data on MgCd2(ClO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685786

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                    2020.  
"Materials Data on MgCd2(ClO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685786.  https://www.osti.gov/servlets/purl/1685786. Pub date:Tue Apr 28 20:00:00 EDT 2020

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@article{osti_1685786,

  title        = {Materials Data on MgCd2(ClO2)6 by Materials Project},

  
  abstractNote = {MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.},

  doi          = {10.17188/1685786},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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