Materials Data on Sr6Al7ClO16 by Materials Project

doi:10.17188/1711638

Title: Materials Data on Sr6Al7ClO16 by Materials Project

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Abstract

Sr6Al7O16Cl crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- and one Cl1- atom to form distorted SrClO6 pentagonal bipyramids that share a cornercorner with one SrClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.55–2.67 Å. The Sr–Cl bond length is 2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.62 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent SrClO6 pentagonal bipyramids. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1218648

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; Sr6Al7ClO16; Al-Cl-O-Sr

OSTI Identifier:: 1711638

DOI:: https://doi.org/10.17188/1711638

Citation Formats


                    The Materials Project. Materials Data on Sr6Al7ClO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711638.

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                    The Materials Project. Materials Data on Sr6Al7ClO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711638

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                    The Materials Project. 2020.  
"Materials Data on Sr6Al7ClO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711638.  https://www.osti.gov/servlets/purl/1711638. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711638,

  title        = {Materials Data on Sr6Al7ClO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr6Al7O16Cl crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- and one Cl1- atom to form distorted SrClO6 pentagonal bipyramids that share a cornercorner with one SrClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.55–2.67 Å. The Sr–Cl bond length is 2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.62 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent SrClO6 pentagonal bipyramids. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrClO6 pentagonal bipyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrClO6 pentagonal bipyramid, corners with three AlO4 tetrahedra, and an edgeedge with one SrClO6 pentagonal bipyramid. There is one shorter (1.74 Å) and three longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Al2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. Cl1- is bonded in a linear geometry to two equivalent Sr2+ atoms.},

  doi          = {10.17188/1711638},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711638

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