Materials Data on Ho4C7 by Materials Project

Abstract

Ho4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven C+1.71- atoms to form distorted HoC7 octahedra that share corners with two equivalent HoC7 octahedra, a cornercorner with one CHo4C trigonal bipyramid, and edges with five equivalent HoC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–C bond distances ranging from 2.48–2.99 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Ho–C bond distances ranging from 2.42–2.83 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to six Ho3+ atoms to form CHo6 octahedra that share corners with two equivalent CHo4C trigonal bipyramids, edges with two equivalent CHo6 octahedra, and edges with four equivalent CHo4C trigonal bipyramids. In the second C+1.71- site, C+1.71- is bonded to four Ho3+ and one C+1.71- atom to form distorted CHo4C trigonal bipyramids that share a cornercorner with one HoC7 octahedra, a cornercorner with one CHo6 octahedra, corners with six equivalent CHo4C trigonal bipyramids, and edges with two equivalent CHo6 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 Ho3+ 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 Ho3+ and one C+1.71- atom.