Materials Data on Pu(IO3)4 by Materials Project

doi:10.17188/1267642

Title: Materials Data on Pu(IO3)4 by Materials Project

Dataset
Other Related Research

Abstract

Pu(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Pu(O3I)4 ribbons oriented in the (0, 0, 1) direction. Pu4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-553927

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; Pu(IO3)4; I-O-Pu

OSTI Identifier:: 1267642

DOI:: https://doi.org/10.17188/1267642

Citation Formats


                    The Materials Project. Materials Data on Pu(IO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267642.

Copy to clipboard


                    The Materials Project. Materials Data on Pu(IO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267642

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Pu(IO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267642.  https://www.osti.gov/servlets/purl/1267642. Pub date:Sat Jul 18 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1267642,

  title        = {Materials Data on Pu(IO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pu(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Pu(O3I)4 ribbons oriented in the (0, 0, 1) direction. Pu4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1267642},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1267642

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ce(IO3)4 by Materials Project

Dataset The Materials Project

Ce(IO3)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Ce(IO3)4 ribbons oriented in the (0, 0, 1) direction. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.41 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to onemore »« less
Materials Data on Zr(IO3)4 by Materials Project

Dataset The Materials Project

Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry tomore »« less
Materials Data on Mn(IO3)2 (SG:4) 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 LiIn(IO3)4 by Materials Project

Dataset The Materials Project

LiIn(IO3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiIn(IO3)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- ismore »« less
Materials Data on NaY(IO3)4 by Materials Project

Dataset The Materials Project

NaY(IO3)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaY(IO3)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. There are two inequivalent Y3+ sites. In the first Y3+ site,more »« less

Similar Records