Materials Data on ZnNi3 by Materials Project

doi:10.17188/1313635

Title: Materials Data on ZnNi3 by Materials Project

Dataset
Other Related Research

Abstract

ZnNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent ZnNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.55 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces withmore » fourteen NiZn4Ni8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-971804

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; ZnNi3; Ni-Zn

OSTI Identifier:: 1313635

DOI:: https://doi.org/10.17188/1313635

Citation Formats


                    The Materials Project. Materials Data on ZnNi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313635.

Copy to clipboard


                    The Materials Project. Materials Data on ZnNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313635

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on ZnNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313635.  https://www.osti.gov/servlets/purl/1313635. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1313635,

  title        = {Materials Data on ZnNi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent ZnNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.55 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra.},

  doi          = {10.17188/1313635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1313635

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on ZnNi3 by Materials Project

Dataset The Materials Project

ZnNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen equivalent NiZn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Zn bond lengths are 2.52 Å. Zn is bonded to twelve equivalent Ni atoms to form ZnNi12 cuboctahedra that share corners with twelve equivalent ZnNi12 cuboctahedra,more »« less
Materials Data on ZnNi3(P2O7)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 ZnNi3(B2O5)2 by Materials Project

Dataset The Materials Project

Ni3Zn(B2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2-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