Materials Data on CsScAs2(HO4)2 by Materials Project

doi:10.17188/1266576

Title: Materials Data on CsScAs2(HO4)2 by Materials Project

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Abstract

CsScAs2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.34 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.67 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-542557

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; CsScAs2(HO4)2; As-Cs-H-O-Sc

OSTI Identifier:: 1266576

DOI:: https://doi.org/10.17188/1266576

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                    The Materials Project. Materials Data on CsScAs2(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266576.

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                    The Materials Project. Materials Data on CsScAs2(HO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266576

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                    The Materials Project. 2020.  
"Materials Data on CsScAs2(HO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266576.  https://www.osti.gov/servlets/purl/1266576. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1266576,

  title        = {Materials Data on CsScAs2(HO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsScAs2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.34 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.67 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Cs1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Sc3+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Cs1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one As5+ atom.},

  doi          = {10.17188/1266576},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266576

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