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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y7C3I6O by Materials Project

Y7C3OI6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y7C3OI6 sheet oriented in the (0, 1, 0) direction. there are four 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 (2.50 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.18 Å) and two longer (3.25 Å) Y–I bond lengths. In the second 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 (3.01 Å) and two longer (3.35 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 2.66 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 (2.48 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.11 Å) and one longer (3.61 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 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 30°. In the second 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 equivalent CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the second I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9C4I8O by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16C7(I7O)2 by Materials Project

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.

36 MATERIALS SCIENCE↗