Materials Data on Pr3SiSe2N3 by Materials Project

Abstract

Pr3SiN3Se2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and three Se2- atoms. There are a spread of Pr–N bond distances ranging from 2.46–2.64 Å. There are a spread of Pr–Se bond distances ranging from 3.09–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.05–3.41 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.54 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 2.99–3.47 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Pr3+ and one Si4+ atom to form distorted NPr3Si tetrahedra that share corners with two equivalent NPr3Si tetrahedra and an edgeedge with one NPr4Si trigonal bipyramid. In the second N3- site, N3- is bonded to four Pr3+ and one Si4+ atom to form distorted NPr4Si trigonal bipyramids that share corners with two equivalent NPr4Si trigonal bipyramids, an edgeedge with one NPr3Si tetrahedra, and edges with two equivalent NPr4Si trigonal bipyramids. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Si4+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.