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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4NpO5 by Materials Project

Na4NpO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NpO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.02 Å) and two longer (2.32 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Np6+ atoms to form corner-sharing ONa4Np2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Np6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NpO10 by Materials Project

Na3NpO10 crystallizes in the triclinic P-1 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 NaO6 octahedra that share corners with four equivalent NpO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Na–O bond distances ranging from 2.28–2.67 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. Np is bonded to six O atoms to form NpO6 octahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Np–O bond distances ranging from 1.88–2.45 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Np, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na and one Np atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Np atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a see-saw-like geometry to two Na and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5NpO6 by Materials Project

Na5NpO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are four shorter (2.41 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.37 Å) and two longer (2.79 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.02 Å) and four longer (2.06 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Np7+ atom to form a mixture of distorted corner and edge-sharing ONa5Np octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Np7+ atom.

36 MATERIALS SCIENCE↗