Materials Data on Zn2SiGeN4 by Materials Project

Abstract

Zn2GeSiN4 is Stannite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four ZnN4 tetrahedra, corners with four equivalent GeN4 tetrahedra, and corners with four equivalent SiN4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.08 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four ZnN4 tetrahedra, corners with four equivalent GeN4 tetrahedra, and corners with four equivalent SiN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.02–2.08 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and corners with eight ZnN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.86–1.88 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and corners with eight ZnN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two equivalent Si4+ atoms to form corner-sharing NZn2Si2 tetrahedra. In the third N3- site, N3- is bonded to two equivalent Zn2+, one Ge4+, and one Si4+ atom to form corner-sharing NZn2SiGe tetrahedra. In the fourth N3- site, N3- is bonded to two equivalent Zn2+, one Ge4+, and one Si4+ atom to form corner-sharing NZn2SiGe tetrahedra.