Materials Data on Nb3Cr by Materials Project

doi:10.17188/1317571

Title: Materials Data on Nb3Cr by Materials Project

Dataset
Other Related Research

Abstract

Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to eight equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 3.05 Å. All Nb–Cr bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Cr atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with ten equivalent NbNb8Cr4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Cr bond lengths are 3.05 Å. Cr is bonded to twelve Nb atoms to form CrNb12 cuboctahedra that share corners with four equivalent CrNb12 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, edges with sixteen equivalent NbNb8Cr4 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with eight equivalent NbNb8Cr4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-999441

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; Nb3Cr; Cr-Nb

OSTI Identifier:: 1317571

DOI:: https://doi.org/10.17188/1317571

Citation Formats


                    The Materials Project. Materials Data on Nb3Cr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317571.

Copy to clipboard


                    The Materials Project. Materials Data on Nb3Cr by Materials Project.  United States.  doi:https://doi.org/10.17188/1317571

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Nb3Cr by Materials Project".  United States.  doi:https://doi.org/10.17188/1317571.  https://www.osti.gov/servlets/purl/1317571. Pub date:Fri Jul 24 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1317571,

  title        = {Materials Data on Nb3Cr by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to eight equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 3.05 Å. All Nb–Cr bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Cr atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with ten equivalent NbNb8Cr4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Cr bond lengths are 3.05 Å. Cr is bonded to twelve Nb atoms to form CrNb12 cuboctahedra that share corners with four equivalent CrNb12 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, edges with sixteen equivalent NbNb8Cr4 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with eight equivalent NbNb8Cr4 cuboctahedra.},

  doi          = {10.17188/1317571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1317571

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Nb3Cr(PO4)6 by Materials Project

Dataset The Materials Project

Nb3Cr(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. In the third Nb5+ site, Nb5+ is bondedmore »« less
Materials Data on Nb3Cr by Materials Project

Dataset The Materials Project

Nb3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 2.79 Å. All Nb–Cr bond lengths are 2.79 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Cr atoms. All Nb–Cr bond lengths are 3.22 Å. Cr is bonded in a distorted body-centered cubic geometrymore » to fourteen Nb atoms.« less
Materials Data on Nb3Cr by Materials Project

Dataset The Materials Project

Nb3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to eight equivalent Nb and four equivalent Cr atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, edges with sixteen equivalent NbNb8Cr4 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with fourteen equivalent NbNb8Cr4 cuboctahedra. All Nb–Nb bond lengths are 2.92 Å. All Nb–Cr bond lengths are 2.92 Å. Cr is bonded to twelve equivalent Nb atoms to form CrNb12 cuboctahedra that share corners with twelve equivalent CrNb12 cuboctahedra,more »« less
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