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DOE OSTI2020

Materials Data on NpB4 by Materials Project

NpB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Np6+ is bonded in a 12-coordinate geometry to eighteen B+1.50- atoms. There are a spread of Np–B bond distances ranging from 2.70–3.00 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted trigonal planar geometry to six equivalent Np6+ and three B+1.50- atoms. There is two shorter (1.69 Å) and one longer (1.74 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to four equivalent Np6+ and five B+1.50- atoms. There is one shorter (1.60 Å) and four longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Np6+ and five B+1.50- atoms. Both B–B bond lengths are 1.82 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pb3N2 by Materials Project

Pb3N2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb3N2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Pb–N bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are two shorter (2.33 Å) and one longer (2.35 Å) Pb–N bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.24 Å) and two longer (2.52 Å) Pb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pb2+ atoms to form distorted NPb4 tetrahedra that share corners with two equivalent NPb5 square pyramids, corners with two equivalent NPb4 tetrahedra, and edges with two equivalent NPb4 tetrahedra. In the second N3- site, N3- is bonded to five Pb2+ atoms to form NPb5 square pyramids that share corners with two equivalent NPb4 tetrahedra and edges with four equivalent NPb5 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pb3N2 by Materials Project

Pb3N2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb3N2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are two shorter (2.33 Å) and one longer (2.35 Å) Pb–N bond lengths. In the second Pb2+ site, Pb2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Pb–N bond lengths are 2.23 Å. N3- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing NPb4 tetrahedra.

36 MATERIALS SCIENCE↗