Materials Data on Er2Co12Ni5 by Materials Project

Abstract

Er2Co12Ni5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.93–3.21 Å. In the second Er site, Er 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) Er–Co bond lengths. There are two shorter (2.81 Å) and six longer (3.13 Å) Er–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two Er, six Co, and four Ni atoms to form distorted CoEr2Co6Ni4 cuboctahedra that share corners with four equivalent NiEr2Co8Ni2 cuboctahedra, corners with twenty CoEr2Co6Ni4 cuboctahedra, edges with two equivalent NiEr2Co8Ni2 cuboctahedra, edges with three CoEr3Co6Ni3 cuboctahedra, faces with four equivalent NiEr2Co8Ni2 cuboctahedra, and faces with seventeen CoEr2Co6Ni4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.30–2.53 Å. There are two shorter (2.39 Å) and two longer (2.68 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to three Er, six Co, and three Ni atoms to form distorted CoEr3Co6Ni3 cuboctahedra that share corners with five equivalent NiEr2Co8Ni2 cuboctahedra, corners with eighteen CoEr3Co6Ni3 cuboctahedra, edges with three equivalent NiEr2Co8Ni2 cuboctahedra, edges with seven CoEr3Co6Ni3 cuboctahedra, faces with two equivalent NiEr2Co8Ni2 cuboctahedra, and faces with eighteen CoEr2Co6Ni4 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 Er, eight Co, and two equivalent Ni atoms to form NiEr2Co8Ni2 cuboctahedra that share corners with four equivalent NiEr2Co8Ni2 cuboctahedra, corners with eighteen CoEr3Co6Ni3 cuboctahedra, edges with ten CoEr3Co6Ni3 cuboctahedra, faces with six equivalent NiEr2Co8Ni2 cuboctahedra, and faces with twelve CoEr2Co6Ni4 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 Er, nine Co, and four Ni atoms. The Ni–Ni bond length is 2.43 Å.