Materials Data on UO3 by Materials Project

doi:10.17188/1199405

Title: Materials Data on UO3 by Materials Project

Dataset
Other Related Research

Abstract

UO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form a mixture of corner and edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-233

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; O-U; UO3; crystal structure

OSTI Identifier:: 1199405

DOI:: https://doi.org/10.17188/1199405

Citation Formats


                    Materials Data on UO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199405.

Copy to clipboard


                    Materials Data on UO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199405

Copy to clipboard


                    2020.  
"Materials Data on UO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199405.  https://www.osti.gov/servlets/purl/1199405. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1199405,

  title        = {Materials Data on UO3 by Materials Project},

  
  abstractNote = {UO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form a mixture of corner and edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.},

  doi          = {10.17188/1199405},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199405

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on UO3 by Materials Project

Dataset

UO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are three inequivalent O2- sites. Inmore »« less
Materials Data on UO3 by Materials Project

Dataset

UO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U6+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent U6+ atoms.
Materials Data on UO3 by Materials Project

Dataset

UO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.08 Å) and six longer (2.25 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.
Materials Data on UO3 by Materials Project

Dataset

UO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO8 hexagonal bipyramid and corners with five UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–O bond distances ranging from 2.06–2.10 Å. In the second U6+ site, U6+ is bonded to eight O2- atoms to form UO8 hexagonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids, a cornercorner with one UO6more »« less
Materials Data on UO3 by Materials Project

Dataset

UO3 is Cementite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms.

Similar Records