Materials Data on Ho2Co12Ni5 by Materials Project

Abstract

Ho2Co12Ni5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.94–3.20 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twelve Co and eight Ni atoms. There are six shorter (3.01 Å) and six longer (3.05 Å) Ho–Co bond lengths. There are two shorter (2.80 Å) and six longer (3.12 Å) Ho–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two Ho, six Co, and four Ni atoms to form distorted CoHo2Co6Ni4 cuboctahedra that share corners with four equivalent NiHo2Co8Ni2 cuboctahedra, corners with twenty CoHo2Co6Ni4 cuboctahedra, edges with two equivalent NiHo2Co8Ni2 cuboctahedra, edges with three CoHo3Co6Ni3 cuboctahedra, faces with four equivalent NiHo2Co8Ni2 cuboctahedra, and faces with seventeen CoHo2Co6Ni4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.30–2.53 Å. There are two shorter (2.38 Å) and two longer (2.67 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to three Ho, six Co, and three Ni atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with five equivalent NiHo2Co8Ni2 cuboctahedra, corners with eighteen CoHo3Co6Ni3 cuboctahedra, edges with three equivalent NiHo2Co8Ni2 cuboctahedra, edges with seven CoHo3Co6Ni3 cuboctahedra, faces with two equivalent NiHo2Co8Ni2 cuboctahedra, and faces with eighteen CoHo2Co6Ni4 cuboctahedra. Both Co–Co bond lengths are 2.36 Å. There are two shorter (2.43 Å) and one longer (2.65 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ho, eight Co, and two equivalent Ni atoms to form NiHo2Co8Ni2 cuboctahedra that share corners with four equivalent NiHo2Co8Ni2 cuboctahedra, corners with eighteen CoHo3Co6Ni3 cuboctahedra, edges with ten CoHo3Co6Ni3 cuboctahedra, faces with six equivalent NiHo2Co8Ni2 cuboctahedra, and faces with twelve CoHo2Co6Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one Ho, nine Co, and four Ni atoms. The Ni–Ni bond length is 2.42 Å.