Materials Data on Na3Np(H3O4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1652508· OSTI ID:1652508

Na3Np(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na3Np(H3O4)2 sheet oriented in the (0, 0, 1) direction. 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 two equivalent NpO6 octahedra and edges with two equivalent NpO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. 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 rectangular see-saw-like geometry to three Na1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one 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: 1652508
• Report Number(s): mp-1197610
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-Np-O
Na3Np(H3O4)2
crystal structure