Materials Data on Ho2Mn17C3 by Materials Project

Abstract

Ho2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Ho–Mn bond lengths. All Ho–C bond lengths are 2.50 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Ho–Mn bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Ho and ten Mn atoms to form MnHo2Mn10 cuboctahedra that share corners with four equivalent MnHo2Mn10 cuboctahedra, corners with two equivalent CHo2Mn4 octahedra, faces with six equivalent MnHo2Mn10 cuboctahedra, and faces with four equivalent CHo2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.66 Å. The Mn–C bond length is 1.88 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Ho and thirteen Mn atoms. There are one shorter (2.32 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Ho and four Mn atoms to form CHo2Mn4 octahedra that share corners with two equivalent MnHo2Mn10 cuboctahedra, corners with four equivalent CHo2Mn4 octahedra, and faces with four equivalent MnHo2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.