Materials Data on SrYbAl3SiN4O3 by Materials Project

Abstract

SrYbAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve equivalent SrN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent YbN3O3 octahedra. All Sr–N bond lengths are 3.07 Å. There are three shorter (3.04 Å) and three longer (3.17 Å) Sr–O bond lengths. Yb3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form YbN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent SrN6O6 cuboctahedra. All Yb–N bond lengths are 2.37 Å. All Yb–O bond lengths are 2.33 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent SrN6O6 cuboctahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.85 Å) and one longer (1.94 Å) Al–N bond length. Both Al–O bond lengths are 1.80 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent SrN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.71 Å) and one longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Yb3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Yb3+, and two equivalent Al3+ atoms.