Materials Data on Sc2O3 by Materials Project

doi:10.17188/1289431

Title: Materials Data on Sc2O3 by Materials Project

Dataset
Other Related Research

Abstract

Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. O2- is bonded to four Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-754455

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; Sc2O3; O-Sc

OSTI Identifier:: 1289431

DOI:: https://doi.org/10.17188/1289431

Citation Formats


                    The Materials Project. Materials Data on Sc2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289431.

Copy to clipboard


                    The Materials Project. Materials Data on Sc2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289431

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sc2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289431.  https://www.osti.gov/servlets/purl/1289431. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1289431,

  title        = {Materials Data on Sc2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. O2- is bonded to four Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 trigonal pyramids.},

  doi          = {10.17188/1289431},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1289431

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Sc2O3 by Materials Project

Dataset The Materials Project

Sc2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sc–O bond distances rangingmore »« less
Materials Data on Sc2O3 by Materials Project

Dataset The Materials Project

Sc2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to form OSc4 tetrahedra that share corners with six equivalent OSc6 octahedra, corners with six equivalent OSc4 tetrahedra, edges with three equivalent OSc6 octahedra, and edges with three equivalent OSc4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. In the second O2- site, O2- ismore »« less
Materials Data on Sc2O3 by Materials Project

Dataset The Materials Project

Sc2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.08 Å) and three longer (2.22 Å) Sc–O bond lengths. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OSc4 trigonal pyramids.
Materials Data on Sc2O3 by Materials Project

Dataset The Materials Project

Sc2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO4 tetrahedra, and edges with seven ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Sc–O bond distances ranging from 2.04–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with eight ScO6 octahedra and corners withmore »« less
Materials Data on Sc2O3 by Materials Project

Dataset The Materials Project

Sc2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.27 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.38 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry tomore »« less

Similar Records