Materials Data on CaSO4 by Materials Project

doi:10.17188/1205181

Title: Materials Data on CaSO4 by Materials Project

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Abstract

CaSO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

Publication Date:: 2020-07-17

Other Number(s):: mp-3082

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-O-S; CaSO4; crystal structure

OSTI Identifier:: 1205181

DOI:: https://doi.org/10.17188/1205181

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                    Materials Data on CaSO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205181.

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                    Materials Data on CaSO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205181

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                    2020.  
"Materials Data on CaSO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205181.  https://www.osti.gov/servlets/purl/1205181. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205181,

  title        = {Materials Data on CaSO4 by Materials Project},

  
  abstractNote = {CaSO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.},

  doi          = {10.17188/1205181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205181

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