Materials Data on NaNp3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1726327· OSTI ID:1726327

NaNp3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Np atoms to form NaNp12 cuboctahedra that share corners with four equivalent NaNp12 cuboctahedra, corners with eight equivalent NpNa4Np8 cuboctahedra, edges with eight equivalent NaNp12 cuboctahedra, edges with sixteen equivalent NpNa4Np8 cuboctahedra, faces with four equivalent NaNp12 cuboctahedra, and faces with fourteen NpNa4Np8 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.30 Å) Na–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Na and eight Np atoms to form distorted NpNa4Np8 cuboctahedra that share corners with twelve equivalent NpNa4Np8 cuboctahedra, edges with eight equivalent NaNp12 cuboctahedra, edges with sixteen NpNa4Np8 cuboctahedra, faces with four equivalent NaNp12 cuboctahedra, and faces with fourteen NpNa4Np8 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.30 Å) Np–Np bond lengths. In the second Np site, Np is bonded to four equivalent Na and eight equivalent Np atoms to form NpNa4Np8 cuboctahedra that share corners with four equivalent NpNa4Np8 cuboctahedra, corners with eight equivalent NaNp12 cuboctahedra, edges with twenty-four NpNa4Np8 cuboctahedra, faces with six equivalent NaNp12 cuboctahedra, and faces with twelve NpNa4Np8 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1726327
• Report Number(s): mp-1186195
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-Np
NaNp3
crystal structure