Materials Data on MgCu2(SO4)2 by Materials Project

doi:10.17188/1704086

Title: Materials Data on MgCu2(SO4)2 by Materials Project

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Abstract

MgCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.07 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 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu1+, and one S6+ atom.

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1211424

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; Cu-Mg-O-S; MgCu2(SO4)2; crystal structure

OSTI Identifier:: 1704086

DOI:: https://doi.org/10.17188/1704086

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                    Materials Data on MgCu2(SO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1704086.

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                    Materials Data on MgCu2(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704086

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                    2019.  
"Materials Data on MgCu2(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704086.  https://www.osti.gov/servlets/purl/1704086. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1704086,

  title        = {Materials Data on MgCu2(SO4)2 by Materials Project},

  
  abstractNote = {MgCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.07 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 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu1+, and one S6+ atom.},

  doi          = {10.17188/1704086},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1704086

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