Materials Data on CaMg2(SO4)3 by Materials Project

doi:10.17188/1267733

Title: Materials Data on CaMg2(SO4)3 by Materials Project

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Abstract

CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-554094

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; CaMg2(SO4)3; Ca-Mg-O-S

OSTI Identifier:: 1267733

DOI:: https://doi.org/10.17188/1267733

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                    The Materials Project. Materials Data on CaMg2(SO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267733.

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                    The Materials Project. Materials Data on CaMg2(SO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267733

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                    The Materials Project. 2020.  
"Materials Data on CaMg2(SO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267733.  https://www.osti.gov/servlets/purl/1267733. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1267733,

  title        = {Materials Data on CaMg2(SO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.},

  doi          = {10.17188/1267733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1267733

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