Materials Data on Ho9Sb5CO4 by Materials Project

Abstract

Ho9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The Ho–C bond length is 2.26 Å. There are four shorter (3.19 Å) and one longer (3.23 Å) Ho–Sb bond lengths. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Ho–Sb bond distances ranging from 3.11–3.18 Å. The Ho–O bond length is 2.21 Å. In the third Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The Ho–C bond length is 2.42 Å. There are one shorter (3.39 Å) and one longer (3.44 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.21–2.31 Å. C4- is bonded to five Ho3+ atoms to form distorted CHo5 trigonal bipyramids that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, and edges with four equivalent OHo4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ho3+ atoms to form SbHo5 square pyramids that share corners with four equivalent OHo4 tetrahedra and a cornercorner with one CHo5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to seven Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, a cornercorner with one CHo5 trigonal bipyramid, an edgeedge with one OHo4 tetrahedra, and an edgeedge with one CHo5 trigonal bipyramid.