Materials Data on Na3Ni by Materials Project

doi:10.17188/1651515

Title: Materials Data on Na3Ni by Materials Project

Dataset
Other Related Research

Abstract

Na3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ni atoms. All Na–Na bond lengths are 3.15 Å. All Na–Ni bond lengths are 3.64 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ni4 tetrahedra. All Na–Ni bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to fourteen Na atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1186073

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; Na3Ni; Na-Ni

OSTI Identifier:: 1651515

DOI:: https://doi.org/10.17188/1651515

Citation Formats


                    The Materials Project. Materials Data on Na3Ni by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651515.

Copy to clipboard


                    The Materials Project. Materials Data on Na3Ni by Materials Project.  United States.  doi:https://doi.org/10.17188/1651515

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na3Ni by Materials Project".  United States.  doi:https://doi.org/10.17188/1651515.  https://www.osti.gov/servlets/purl/1651515. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1651515,

  title        = {Materials Data on Na3Ni by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ni atoms. All Na–Na bond lengths are 3.15 Å. All Na–Ni bond lengths are 3.64 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ni4 tetrahedra. All Na–Ni bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to fourteen Na atoms.},

  doi          = {10.17188/1651515},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1651515

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Na3Ni(BO3)2 (SG:14) 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 Na3Ni(BO3)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
Materials Data on Na3Ni by Materials Project

Dataset The Materials Project

Na3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NaNa4Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with sixteen NaNa4Ni4 cuboctahedra, edges with four equivalent NiNa12 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, and faces with six equivalent NaNa4Ni4 cuboctahedra. All Na–Na bond lengths are 3.21 Å. All Na–Ni bond lengths are 3.21 Å. In the second Na site, Na is bonded to eightmore »« 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