Materials Data on Ca2CuSO2 by Materials Project

doi:10.17188/1748716

Title: Materials Data on Ca2CuSO2 by Materials Project

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Abstract

Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to one S2- and four equivalent O2- atoms. The Ca–S bond length is 2.93 Å. All Ca–O bond lengths are 2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.74 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Cu2+ atoms to form SCa2Cu4 octahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with eight equivalent OCa4 tetrahedra, and edges with four equivalent SCa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with four equivalent OCa4 tetrahedra, and edges with four equivalent OCa4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1147722

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; Ca2CuSO2; Ca-Cu-O-S

OSTI Identifier:: 1748716

DOI:: https://doi.org/10.17188/1748716

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                    The Materials Project. Materials Data on Ca2CuSO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748716.

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                    The Materials Project. Materials Data on Ca2CuSO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748716

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                    The Materials Project. 2020.  
"Materials Data on Ca2CuSO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748716.  https://www.osti.gov/servlets/purl/1748716. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748716,

  title        = {Materials Data on Ca2CuSO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to one S2- and four equivalent O2- atoms. The Ca–S bond length is 2.93 Å. All Ca–O bond lengths are 2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.74 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Cu2+ atoms to form SCa2Cu4 octahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with eight equivalent OCa4 tetrahedra, and edges with four equivalent SCa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with four equivalent OCa4 tetrahedra, and edges with four equivalent OCa4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.},

  doi          = {10.17188/1748716},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748716

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