Materials Data on Ca4Al6SO16 by Materials Project

doi:10.17188/1740161

Title: Materials Data on Ca4Al6SO16 by Materials Project

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Abstract

Ca4Al6SO16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with six AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.34 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra. All S–Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227619

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; Ca4Al6SO16; Al-Ca-O-S

OSTI Identifier:: 1740161

DOI:: https://doi.org/10.17188/1740161

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                    The Materials Project. Materials Data on Ca4Al6SO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740161.

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                    The Materials Project. Materials Data on Ca4Al6SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740161

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                    The Materials Project. 2020.  
"Materials Data on Ca4Al6SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740161.  https://www.osti.gov/servlets/purl/1740161. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740161,

  title        = {Materials Data on Ca4Al6SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4Al6SO16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with six AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.34 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1740161},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740161

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