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 four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six C+1.71- atoms to form distorted HoC6 octahedra that share corners with two equivalent HoC7 octahedra and edges with seven HoC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ho–C bond distances ranging from 2.49–2.66 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight C+1.71- atoms. There are a spread of Ho–C bond distances ranging from 2.42–2.66 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to nine C+1.71- atoms. There are a spread of Ho–C bond distances ranging from 2.39–2.92 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven C+1.71- atoms to form distorted HoC7 octahedra that share corners with two equivalent HoC6 octahedra, corners with two CHo4C trigonal bipyramids, and edges with five HoC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ho–C bond distances ranging from 2.44–3.06 Å. There are seven inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to five Ho3+ and one C+1.71- atom to form distorted CHo5C octahedra that share corners with six CHo4C trigonal bipyramids, edges with four CHo5C octahedra, and edges with three CHo4C trigonal bipyramids. The C–C bond length is 1.35 Å. In the second C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Ho3+ and two C+1.71- atoms. Both C–C bond lengths are 1.33 Å. In the third C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to three Ho3+ and two C+1.71- atoms. The C–C bond length is 1.31 Å. In the fourth C+1.71- site, C+1.71- is bonded to six Ho3+ atoms to form CHo6 octahedra that share corners with three CHo4C trigonal bipyramids, edges with six CHo5C octahedra, and edges with three CHo4C trigonal bipyramids. In the fifth C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to four Ho3+ and one C+1.71- atom. In the sixth 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, corners with four CHo5C octahedra, corners with five CHo4C trigonal bipyramids, edges with three CHo5C octahedra, and an edgeedge with one CHo4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–116°. In the seventh 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, corners with five CHo5C octahedra, corners with five CHo4C trigonal bipyramids, and edges with three CHo6 octahedra. The corner-sharing octahedra tilt angles range from 2–96°.