Materials Data on Pr3Si6N11 by Materials Project

Abstract

Pr3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.62 Å) and four longer (2.64 Å) Pr–N bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.49–2.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Pr3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NPr2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Pr3+ and three Si4+ atoms.