Materials Data on Nd3Al3Si3(NO6)2 by Materials Project

Abstract

Nd3Si3Al3O12N2 is Esseneite-derived structured and crystallizes in the monoclinic C2 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 one N3- and seven O2- atoms. The Nd–N bond length is 2.67 Å. There are a spread of Nd–O bond distances ranging from 2.26–2.82 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Nd–N bond lengths are 2.51 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is two shorter (1.76 Å) and two longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiN2O2 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and corners with two equivalent AlO4 tetrahedra. The Si–N bond length is 1.69 Å. There is one shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Si–N bond lengths are 1.73 Å. Both Si–O bond lengths are 1.68 Å. N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom.