Materials Data on Y9C4I8O by Materials Project

Abstract

Y9C4OI8 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y9C4OI8 sheet oriented in the (0, 1, 0) direction. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.49 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.00 Å) and two longer (3.34 Å) Y–I bond lengths. In the second Y site, Y is bonded to three equivalent C and three I atoms to form a mixture of distorted corner and edge-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.57 Å) and two longer (2.60 Å) Y–C bond lengths. There are two shorter (3.13 Å) and one longer (3.26 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.67 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.47 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.08 Å) and one longer (3.67 Å) Y–I bond lengths. In the fifth Y site, Y is bonded to three C and three I atoms to form a mixture of distorted corner and edge-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.53 Å) and two longer (2.58 Å) Y–C bond lengths. There are one shorter (3.08 Å) and two longer (3.26 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. In the second C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the third I site, I is bonded in a 1-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.