Materials Data on Ca2Cu(SO)2 by Materials Project

doi:10.17188/1718716

Title: Materials Data on Ca2Cu(SO)2 by Materials Project

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Abstract

Ca2Cu(SO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent S+1.50- and four equivalent O2- atoms. All Ca–S bond lengths are 2.98 Å. All Ca–O bond lengths are 2.52 Å. Cu3+ is bonded in a square co-planar geometry to two equivalent S+1.50- and four equivalent O2- atoms. Both Cu–S bond lengths are 2.80 Å. All Cu–O bond lengths are 1.93 Å. S+1.50- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu3+, and one S+1.50- atom. The S–S bond length is 2.14 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-05-03

Other Number(s):: mp-1147536

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; Ca-Cu-O-S; Ca2Cu(SO)2; crystal structure

OSTI Identifier:: 1718716

DOI:: https://doi.org/10.17188/1718716

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                    Materials Data on Ca2Cu(SO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718716.

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                    Materials Data on Ca2Cu(SO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718716

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                    2020.  
"Materials Data on Ca2Cu(SO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718716.  https://www.osti.gov/servlets/purl/1718716. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1718716,

  title        = {Materials Data on Ca2Cu(SO)2 by Materials Project},

  
  abstractNote = {Ca2Cu(SO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent S+1.50- and four equivalent O2- atoms. All Ca–S bond lengths are 2.98 Å. All Ca–O bond lengths are 2.52 Å. Cu3+ is bonded in a square co-planar geometry to two equivalent S+1.50- and four equivalent O2- atoms. Both Cu–S bond lengths are 2.80 Å. All Cu–O bond lengths are 1.93 Å. S+1.50- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu3+, and one S+1.50- atom. The S–S bond length is 2.14 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1718716},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1718716

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