Materials Data on La2O3 by Materials Project

doi:10.17188/1267614

Title: Materials Data on La2O3 by Materials Project

Dataset
Other Related Research

Abstract

La2O3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing LaO6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.47 Å) La–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent La3+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-553347

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; La-O; La2O3; crystal structure

OSTI Identifier:: 1267614

DOI:: https://doi.org/10.17188/1267614

Citation Formats


                    Materials Data on La2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267614.

Copy to clipboard


                    Materials Data on La2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267614

Copy to clipboard


                    2020.  
"Materials Data on La2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267614.  https://www.osti.gov/servlets/purl/1267614. Pub date:Thu Jul 16 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1267614,

  title        = {Materials Data on La2O3 by Materials Project},

  
  abstractNote = {La2O3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing LaO6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.47 Å) La–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent La3+ atoms.},

  doi          = {10.17188/1267614},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1267614

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on La2O3 by Materials Project

Dataset

La2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of La–O bond distances ranging from 2.42–2.50 Å. In the second La3+ site, La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All La–O bondmore »« less
Materials Data on La2O3 by Materials Project

Dataset

La2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with six equivalent OLa6 octahedra, corners with six equivalent OLa4 tetrahedra, edges with three equivalent OLa6 octahedra, and edges with three equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- ismore »« less
Materials Data on La2O3 by Materials Project

Dataset

La2O3 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lanthanum molecule and one LaO3 framework. In the LaO3 framework, La3+ is bonded to six equivalent O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.29 Å. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
Materials Data on La2O3 by Materials Project

Dataset

La2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedralmore »« less
Materials Data on La2O3 by Materials Project

Dataset

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

Similar Records