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Title: Materials Data on NpGa5Ni by Materials Project

Abstract

NpNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.00 Å) Np–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.00 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form distorted GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1025198
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; NpGa5Ni; Ga-Ni-Np
OSTI Identifier:
1355634
DOI:
https://doi.org/10.17188/1355634

Citation Formats

The Materials Project. Materials Data on NpGa5Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355634.
The Materials Project. Materials Data on NpGa5Ni by Materials Project. United States. doi:https://doi.org/10.17188/1355634
The Materials Project. 2020. "Materials Data on NpGa5Ni by Materials Project". United States. doi:https://doi.org/10.17188/1355634. https://www.osti.gov/servlets/purl/1355634. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355634,
title = {Materials Data on NpGa5Ni by Materials Project},
author = {The Materials Project},
abstractNote = {NpNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.00 Å) Np–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.00 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form distorted GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.},
doi = {10.17188/1355634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}