Materials Data on Sc2(SO4)3 by Materials Project

doi:10.17188/1192178

Title: Materials Data on Sc2(SO4)3 by Materials Project

Dataset
Other Related Research

Abstract

Sc2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. All S–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-16800

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; Sc2(SO4)3; O-S-Sc

OSTI Identifier:: 1192178

DOI:: https://doi.org/10.17188/1192178

Citation Formats


                    The Materials Project. Materials Data on Sc2(SO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192178.

Copy to clipboard


                    The Materials Project. Materials Data on Sc2(SO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192178

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sc2(SO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192178.  https://www.osti.gov/servlets/purl/1192178. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1192178,

  title        = {Materials Data on Sc2(SO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. All S–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.},

  doi          = {10.17188/1192178},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1192178

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Sc2(SeO3)3 by Materials Project

Dataset The Materials Project

Sc2(SeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted face-sharing ScO6 octahedra. There are three shorter (2.04 Å) and three longer (2.22 Å) Sc–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bondedmore »« less
Materials Data on Sc2(WO4)3 (SG:60) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Sc2(MoO4)3 (SG:60) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Sc2(SeO4)3 by Materials Project

Dataset The Materials Project

Sc2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+more »« less
Materials Data on Sc2(PO4)3 by Materials Project

Dataset The Materials Project

Sc2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.10 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent P sites. In the first P site, Pmore »« less

Similar Records