Materials Data on Y15C19 by Materials Project

Abstract

Y15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing YC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Y–C bond distances ranging from 2.51–2.71 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.78 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.82 Å. In the fourth Y3+ site, Y3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing YC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.59–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing YC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.53 Å) and four longer (2.63 Å) Y–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with six CY6 octahedra and edges with twelve CY5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C+2.37- site, C+2.37- is bonded to five Y3+ and one C+2.37- atom to form distorted CY5C octahedra that share corners with seven CY5C octahedra and edges with eight CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.35 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Y3+ and two C+2.37- atoms. The C–C bond length is 1.34 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Y3+ and one C+2.37- atom to form distorted CY5C octahedra that share corners with seven CY5C octahedra and edges with eight CY6 octahedra. The corner-sharing octahedra tilt angles range from 2–92°. In the fifth C+2.37- site, C+2.37- is bonded to six Y3+ atoms to form a mixture of edge and corner-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–92°. In the sixth C+2.37- site, C+2.37- is bonded to six Y3+ atoms to form a mixture of edge and corner-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.