Materials Data on Er2Mn17C3 by Materials Project
Er2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the second Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the third Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Er and ten Mn atoms to form MnEr2Mn10 cuboctahedra that share corners with four equivalent MnEr2Mn10 cuboctahedra, corners with two equivalent CEr2Mn4 octahedra, faces with six equivalent MnEr2Mn10 cuboctahedra, and faces with four equivalent CEr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.63 Å) Mn–Mn bond lengths. 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 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Er and thirteen Mn atoms. There are one shorter (2.30 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 1.88 Å. C is bonded to two Er and four Mn atoms to form CEr2Mn4 octahedra that share corners with two equivalent MnEr2Mn10 cuboctahedra, corners with four equivalent CEr2Mn4 octahedra, and faces with four equivalent MnEr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.