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DOE OSTI2020

Materials Data on PaO3 by Materials Project

PaO3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve O atoms to form a mixture of distorted corner, edge, and face-sharing PaO12 cuboctahedra. There are eight shorter (2.40 Å) and four longer (2.60 Å) Pa–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Pa atoms to form a mixture of corner and edge-sharing OPa4 tetrahedra. In the second O site, O is bonded in a square co-planar geometry to four equivalent Pa atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiPaO3 by Materials Project

LiPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one PaO3 framework. In the PaO3 framework, Pa5+ is bonded to six equivalent O2- atoms to form corner-sharing PaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.17 Å. O2- is bonded in a linear geometry to two equivalent Pa5+ atoms.

36 MATERIALS SCIENCE↗