DOI: 10.17188/1748242
title: Materials Data on Y16C7(I7O)2 by Materials Project

description: Y16C7(OI7)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y16C7(OI7)2 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.53 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.22 Å) and two longer (3.23 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.52 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.10 Å) and one longer (3.66 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two C, two equivalent O, and two equivalent I atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Y–C bond lengths. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.10 Å. In the fourth Y site, Y is bonded to three equivalent C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.56 Å) and two longer (2.60 Å) Y–C bond lengths. There are two shorter (3.14 Å) and one longer (3.27 Å) Y–I bond lengths. In the fifth Y site, Y is bonded in a 5-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.62 Å) Y–C bond lengths. There are two shorter (3.08 Å) and one longer (3.76 Å) Y–I bond lengths. In the sixth Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.54 Å) and two longer (2.58 Å) Y–C bond lengths. There are one shorter (3.10 Å) and two longer (3.28 Å) Y–I bond lengths. In the seventh 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 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.02 Å) and two longer (3.35 Å) Y–I bond lengths. In the eighth 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 2.20 Å. There are one shorter (3.01 Å) and two longer (3.34 Å) Y–I bond lengths. There are four inequivalent C sites. In the first 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°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. In the third 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°. In the fourth C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four CY6 octahedra. There are seven 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 1-coordinate geometry to three Y atoms. In the third I site, I is bonded in a 4-coordinate geometry to four 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. In the sixth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Y atoms.