Materials Data on Nd3Si6N11 by Materials Project

Abstract

Nd3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Nd–N bond distances ranging from 2.47–2.89 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.60 Å) and four longer (2.62 Å) Nd–N bond lengths. 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 trigonal planar geometry to one Nd3+ and three Si4+ atoms. In the second N3- site, N3- is bonded to two Nd3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NNd2Si2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms.