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DOE OSTI2020

Materials Data on PaH3 by Materials Project

PaH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Pa3+ sites. In the first Pa3+ site, Pa3+ is bonded to twelve equivalent H1- atoms to form face-sharing PaH12 cuboctahedra. All Pa–H bond lengths are 2.27 Å. In the second Pa3+ site, Pa3+ is bonded to twelve equivalent H1- atoms to form a mixture of edge and face-sharing PaH12 cuboctahedra. There are four shorter (2.32 Å) and eight longer (2.34 Å) Pa–H bond lengths. H1- is bonded to four Pa3+ atoms to form a mixture of corner, edge, and face-sharing HPa4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pa3H by Materials Project

Pa3H crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Pa3H ribbons oriented in the (0, 0, 1) direction. Pa is bonded in a distorted L-shaped geometry to two equivalent H atoms. Both Pa–H bond lengths are 2.58 Å. H is bonded in a 6-coordinate geometry to six equivalent Pa atoms.

36 MATERIALS SCIENCE↗