Materials Data on Ca3Al2SO16 by Materials Project

doi:10.17188/1740864

Title: Materials Data on Ca3Al2SO16 by Materials Project

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Abstract

Ca3Al2SO16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1203850

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; Ca3Al2SO16; Al-Ca-O-S

OSTI Identifier:: 1740864

DOI:: https://doi.org/10.17188/1740864

Citation Formats


                    The Materials Project. Materials Data on Ca3Al2SO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740864.

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                    The Materials Project. Materials Data on Ca3Al2SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740864

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                    The Materials Project. 2020.  
"Materials Data on Ca3Al2SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740864.  https://www.osti.gov/servlets/purl/1740864. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740864,

  title        = {Materials Data on Ca3Al2SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Al2SO16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Al atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Al atom.},

  doi          = {10.17188/1740864},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740864

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