Materials Data on NdFeO3 by Materials Project

doi:10.17188/1715790

Title: Materials Data on NdFeO3 by Materials Project

Dataset
Other Related Research

Abstract

NdFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nd–O bond distances ranging from 2.28–2.47 Å. Fe3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.25 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nd3+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1180433

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; NdFeO3; Fe-Nd-O

OSTI Identifier:: 1715790

DOI:: https://doi.org/10.17188/1715790

Citation Formats


                    The Materials Project. Materials Data on NdFeO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715790.

Copy to clipboard


                    The Materials Project. Materials Data on NdFeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715790

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on NdFeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715790.  https://www.osti.gov/servlets/purl/1715790. Pub date:Fri Jan 11 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1715790,

  title        = {Materials Data on NdFeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nd–O bond distances ranging from 2.28–2.47 Å. Fe3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.25 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nd3+ atoms.},

  doi          = {10.17188/1715790},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1715790

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on NdFeO3 (SG:62) 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 NdFeO3 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 NdFeO3 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 LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records