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DOE OSTI2020

Materials Data on Pr4S3N2 by Materials Project

Pr4N2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 2.88–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five S2- atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.03–3.48 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 2.92–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five S2- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.05–3.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with two SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with two SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with four NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with four NPr4 tetrahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the fourth S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with four NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with four NPr4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pr3S3N by Materials Project

Pr3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing PrS5N octahedra. The Pr–N bond length is 2.31 Å. There are a spread of Pr–S bond distances ranging from 2.88–3.11 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.41 Å. There are a spread of Pr–S bond distances ranging from 2.89–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–S bond distances ranging from 2.86–3.18 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SPr6 octahedra, corners with two equivalent SPr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with three equivalent SPr5 square pyramids. The corner-sharing octahedra tilt angles range from 14–42°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with five equivalent SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SPr6 octahedra, edges with four equivalent SPr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with five equivalent SPr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SPr6 octahedra, an edgeedge with one SPr5 square pyramid, and edges with two equivalent NPr4 tetrahedra.

36 MATERIALS SCIENCE↗