Materials Data on Eu2SiN3 by Materials Project

Abstract

Eu2SiN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Eu–N bond distances ranging from 2.50–3.02 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven N3- atoms to form distorted EuN7 pentagonal bipyramids that share corners with four equivalent EuN7 pentagonal bipyramids, a cornercorner with one SiN4 tetrahedra, edges with three equivalent EuN7 pentagonal bipyramids, and edges with four equivalent SiN4 tetrahedra. There are a spread of Eu–N bond distances ranging from 2.44–2.77 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one EuN7 pentagonal bipyramid, corners with two equivalent SiN4 tetrahedra, and edges with four equivalent EuN7 pentagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Eu+2.50+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NEu5Si octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to five Eu+2.50+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NEu5Si octahedra. The corner-sharing octahedra tilt angles range from 13–57°. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Eu+2.50+ and two equivalent Si4+ atoms.