Materials Data on Y6N2O5 by Materials Project

Abstract

Y6N2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to one N and five O atoms to form YNO5 octahedra that share corners with six YNO5 octahedra and edges with nine YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.36–2.44 Å. In the second Y site, Y is bonded to two N and four O atoms to form YN2O4 octahedra that share corners with five YN2O4 octahedra and edges with ten YNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.36 Å) and one longer (2.48 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. In the third Y site, Y is bonded to three N and three O atoms to form a mixture of corner and edge-sharing YN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.39 Å) and one longer (2.42 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. In the fourth Y site, Y is bonded to three N and three O atoms to form a mixture of corner and edge-sharing YN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.39 Å) and one longer (2.42 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. In the fifth Y site, Y is bonded to one N and five O atoms to form a mixture of corner and edge-sharing YNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.36–2.44 Å. In the sixth Y site, Y is bonded to two N and four O atoms to form a mixture of corner and edge-sharing YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.35 Å) and one longer (2.49 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Y atoms to form NY6 octahedra that share corners with two equivalent NY6 octahedra, corners with three OY5 square pyramids, edges with three equivalent NY6 octahedra, and edges with eight OY5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Y atoms to form NY6 octahedra that share corners with two equivalent NY6 octahedra, corners with three OY5 square pyramids, edges with three equivalent NY6 octahedra, and edges with eight OY5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent O sites. In the first O site, O is bonded to five Y atoms to form OY5 square pyramids that share a cornercorner with one NY6 octahedra, corners with five OY5 square pyramids, edges with five NY6 octahedra, and edges with three OY5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded in a square co-planar geometry to four Y atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) O–Y bond lengths. In the third O site, O is bonded to five Y atoms to form OY5 square pyramids that share corners with two NY6 octahedra, corners with five OY5 square pyramids, edges with three NY6 octahedra, and edges with four OY5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to five Y atoms to form OY5 square pyramids that share a cornercorner with one NY6 octahedra, corners with five OY5 square pyramids, edges with five NY6 octahedra, and edges with three OY5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O is bonded to five Y atoms to form OY5 square pyramids that share corners with two NY6 octahedra, corners with five OY5 square pyramids, edges with three NY6 octahedra, and edges with four OY5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded in a square co-planar geometry to four Y atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) O–Y bond lengths.