Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project

doi:10.17188/1280316

Title: Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project

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Abstract

Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2-, one Cl1-, and one F1- atom to form CaClO4F octahedra that share a cornercorner with one CaClO4F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. The Ca–Cl bond length is 2.61 Å. The Ca–F bond length is 2.22 Å. Al3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. Both Al–F bond lengths are 1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and twomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-643446

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; Ca2AlH8S2Cl(O6F)2; Al-Ca-Cl-F-H-O-S

OSTI Identifier:: 1280316

DOI:: https://doi.org/10.17188/1280316

Citation Formats


                    The Materials Project. Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280316.

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                    The Materials Project. Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280316

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                    The Materials Project. 2020.  
"Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280316.  https://www.osti.gov/servlets/purl/1280316. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1280316,

  title        = {Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2-, one Cl1-, and one F1- atom to form CaClO4F octahedra that share a cornercorner with one CaClO4F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. The Ca–Cl bond length is 2.61 Å. The Ca–F bond length is 2.22 Å. Al3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. Both Al–F bond lengths are 1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S6+ atom. Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms. F1- is bonded in a linear geometry to one Ca2+ and one Al3+ atom.},

  doi          = {10.17188/1280316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280316

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