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DOE OSTI2020

Materials Data on Cs2NpO3 by Materials Project

Cs2NpO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.42 Å. Np4+ is bonded to five O2- atoms to form distorted edge-sharing NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Np4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Np4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NpO4 by Materials Project

Cs2NpO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.51 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 (1.92 Å) and four longer (2.20 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 Cs1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Np6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNpO3 by Materials Project

CsNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All Cs–O bond lengths are 3.10 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 CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.20 Å. O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Np5+ atoms.

36 MATERIALS SCIENCE↗