Materials Data on Y4C7 by Materials Project

Abstract

Y4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+1.71- atoms to form distorted YC6 octahedra that share corners with two equivalent YC7 octahedra and edges with seven YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.52–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.43–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to nine C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.94 Å. In the fourth Y3+ site, Y3+ is bonded to seven C+1.71- atoms to form distorted YC7 octahedra that share corners with two equivalent YC6 octahedra, a cornercorner with one CY4C trigonal bipyramid, and edges with five YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.48–3.06 Å. There are seven inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Y3+ and two C+1.71- atoms. Both C–C bond lengths are 1.33 Å. In the second C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to three Y3+ and two C+1.71- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–C bond length. In the third C+1.71- site, C+1.71- is bonded to six Y3+ atoms to form CY6 octahedra that share a cornercorner with one CY4C trigonal bipyramid, edges with six CY6 octahedra, and edges with two equivalent CY4C trigonal bipyramids. In the fourth C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to four Y3+ and one C+1.71- atom. In the fifth C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to four Y3+ and one C+1.71- atom. In the sixth C+1.71- site, C+1.71- is bonded to four Y3+ and one C+1.71- atom to form distorted CY4C trigonal bipyramids that share a cornercorner with one YC7 octahedra, corners with five CY6 octahedra, corners with two equivalent CY4C trigonal bipyramids, and edges with three CY6 octahedra. The corner-sharing octahedra tilt angles range from 2–96°. In the seventh C+1.71- site, C+1.71- is bonded to five Y3+ and one C+1.71- atom to form distorted CY5C octahedra that share corners with four equivalent CY4C trigonal bipyramids, edges with four CY6 octahedra, and an edgeedge with one CY4C trigonal bipyramid.