Materials Data on Sc(SeO5)2 by Materials Project

doi:10.17188/1752653

Title: Materials Data on Sc(SeO5)2 by Materials Project

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Abstract

Sc(SeO4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Sc(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SeO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Sc–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1219489

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; Sc(SeO5)2; O-Sc-Se

OSTI Identifier:: 1752653

DOI:: https://doi.org/10.17188/1752653

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                    The Materials Project. Materials Data on Sc(SeO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752653.

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                    The Materials Project. Materials Data on Sc(SeO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752653

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                    The Materials Project. 2020.  
"Materials Data on Sc(SeO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752653.  https://www.osti.gov/servlets/purl/1752653. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1752653,

  title        = {Materials Data on Sc(SeO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc(SeO4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Sc(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SeO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Sc–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom.},

  doi          = {10.17188/1752653},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1752653

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