Materials Data on Y4C7 by Materials Project
Y4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven C+1.71- atoms to form distorted YC7 octahedra that share corners with two equivalent YC7 octahedra, a cornercorner with one CY4C trigonal bipyramid, and edges with five equivalent YC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.50–3.01 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.44–2.85 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with two equivalent CY4C trigonal bipyramids, edges with two equivalent CY6 octahedra, and edges with four equivalent CY4C trigonal bipyramids. In the second 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, a cornercorner with one CY6 octahedra, corners with six equivalent CY4C trigonal bipyramids, and edges with two equivalent CY6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. The C–C bond length is 1.33 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Y3+ and two C+1.71- atoms. The C–C bond length is 1.33 Å. In the fourth C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Y3+ and one C+1.71- atom.