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DOE OSTI2020

Materials Data on K2NpO4 by Materials Project

K2NpO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.17 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent K1+ and one Np6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KNpO3 by Materials Project

KNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All K–O bond lengths are 3.04 Å. Np5+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.15 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Np5+ atoms.

36 MATERIALS SCIENCE↗