Materials Data on Na3NpO6 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733145· OSTI ID:1733145

Na3NpO6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.54 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.95–1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the third O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra.

• 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: 1733145
• Report Number(s): mp-1189822
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-Np-O
Na3NpO6
crystal structure