Materials Data on Pr4Se3N2 by Materials Project
Pr4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.04–3.07 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.16–3.36 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with eight SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with five SePr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with six equivalent NPr4 tetrahedra, edges with six equivalent SePr6 octahedra, edges with three equivalent NPr4 tetrahedra, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with ten equivalent SePr6 octahedra, corners with four equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, edges with four equivalent NPr4 tetrahedra, and faces with two equivalent SePr6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°.