Materials Data on Y4Se3N2 by Materials Project

Abstract

Y4N2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three Se2- atoms. There are one shorter (2.24 Å) and two longer (2.35 Å) Y–N bond lengths. There are one shorter (2.99 Å) and two longer (3.05 Å) Y–Se bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Y–N bond length is 2.16 Å. There are a spread of Y–Se bond distances ranging from 2.84–3.23 Å. N3- is bonded to four Y3+ atoms to form NY4 tetrahedra that share a cornercorner with one SeY6 octahedra, corners with seven equivalent SeY5 square pyramids, corners with two equivalent NY4 tetrahedra, edges with two equivalent SeY6 octahedra, an edgeedge with one SeY5 square pyramid, and edges with two equivalent NY4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Y3+ atoms to form distorted SeY6 octahedra that share corners with four equivalent SeY5 square pyramids, corners with two equivalent NY4 tetrahedra, edges with two equivalent SeY6 octahedra, edges with six equivalent SeY5 square pyramids, and edges with four equivalent NY4 tetrahedra. In the second Se2- site, Se2- is bonded to five Y3+ atoms to form distorted SeY5 square pyramids that share corners with two equivalent SeY6 octahedra, corners with seven equivalent NY4 tetrahedra, edges with three equivalent SeY6 octahedra, edges with four equivalent SeY5 square pyramids, and an edgeedge with one NY4 tetrahedra. The corner-sharing octahedral tilt angles are 13°.