Materials Data on Na3Np(HO3)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1310091· OSTI ID:1310091

Na3Np(HO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- 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 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- 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 53–77°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Np7+ is bonded to six O2- 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 1.93–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Np7+ atom to form corner-sharing ONa3Np tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Np7+, and one H1+ atom.

• 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: 1310091
• Report Number(s): mp-864664
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-Np-O
Na3Np(HO3)2
crystal structure