Materials Data on Pr(FeAs3)4 by Materials Project

doi:10.17188/1751705

Title: Materials Data on Pr(FeAs3)4 by Materials Project

Dataset
Other Related Research

Abstract

PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.

Publication Date:: 2020-05-04

Other Number(s):: mp-1189397

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; As-Fe-Pr; Pr(FeAs3)4; crystal structure

OSTI Identifier:: 1751705

DOI:: https://doi.org/10.17188/1751705

Citation Formats


                    Materials Data on Pr(FeAs3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751705.

Copy to clipboard


                    Materials Data on Pr(FeAs3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751705

Copy to clipboard


                    2020.  
"Materials Data on Pr(FeAs3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751705.  https://www.osti.gov/servlets/purl/1751705. Pub date:Mon May 04 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1751705,

  title        = {Materials Data on Pr(FeAs3)4 by Materials Project},

  
  abstractNote = {PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.},

  doi          = {10.17188/1751705},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1751705

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ce(FeAs3)4 by Materials Project

Dataset

CeFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent As+1.25- atoms to form CeAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Ce–As bond lengths are 3.13 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent CeAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.35 Å. As+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There aremore »« less
Materials Data on La(FeAs3)4 by Materials Project

Dataset

LaFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent As+1.25- atoms to form LaAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All La–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent LaAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There aremore »« less
Materials Data on Nd(FeAs3)4 by Materials Project

Dataset

Nd(FeAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent As+1.25- atoms to form NdAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Nd–As bond lengths are 3.15 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent NdAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–As bond lengths are 2.36 Å. As+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There aremore »« less
Materials Data on Cr(FeAs3)2 by Materials Project

Dataset

Cr(FeAs3)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr4+ is bonded to six As+1.67- atoms to form CrAs6 octahedra that share corners with eight FeAs6 octahedra and edges with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are five shorter (2.47 Å) and one longer (2.49 Å) Cr–As bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form a mixture of edge and corner-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.39 Å)more »« less
Materials Data on Pr(P3Ru)4 by Materials Project

Dataset

PrRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent P1- atoms to form PrP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Pr–P bond lengths are 3.13 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent PrP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Pr3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There aremore »« less

Similar Records