Materials Data on Nd5(FeB3)2 by Materials Project

doi:10.17188/1282143

Title: Materials Data on Nd5(FeB3)2 by Materials Project

Dataset
Other Related Research

Abstract

Nd5Fe2B6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three neodymium molecules and three Nd2FeB3 sheets oriented in the (0, 0, 1) direction. In each Nd2FeB3 sheet, there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.73 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.75 Å. Fe2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Nd+2.80+, two equivalent Fe2+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-8793

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; Nd5(FeB3)2; B-Fe-Nd

OSTI Identifier:: 1282143

DOI:: https://doi.org/10.17188/1282143

Citation Formats


                    The Materials Project. Materials Data on Nd5(FeB3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282143.

Copy to clipboard


                    The Materials Project. Materials Data on Nd5(FeB3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282143

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Nd5(FeB3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282143.  https://www.osti.gov/servlets/purl/1282143. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1282143,

  title        = {Materials Data on Nd5(FeB3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd5Fe2B6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three neodymium molecules and three Nd2FeB3 sheets oriented in the (0, 0, 1) direction. In each Nd2FeB3 sheet, there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.73 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.75 Å. Fe2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Nd+2.80+, two equivalent Fe2+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.},

  doi          = {10.17188/1282143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1282143

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Nd5(Mo16O27)2 by Materials Project

Dataset The Materials Project

Nd5(Mo16O27)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.26–3.23 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.95 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.50 Å) and two longer (2.53more »« less
Materials Data on Nd5(In2Pt)2 by Materials Project

Dataset The Materials Project

Nd5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Nd–Pt bond lengths are 2.94 Å. There are a spread of Nd–In bond distances ranging from 3.32–3.53 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Nd–Pt bond lengths. There are a spread of Nd–In bond distances rangingmore »« less
Materials Data on Nd5(FeB)18 by Materials Project

Dataset The Materials Project

Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging frommore »« less
Materials Data on Nd5(BO3)4 by Materials Project

Dataset The Materials Project

Nd5(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.67 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the third Nd+2.40+ site, Nd+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There aremore »« less
Materials Data on SrCo2(PO4)2 (SG:2) 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

Similar Records