Materials Data on SmYCo17 by Materials Project

Abstract

SmYCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.24 Å. Y is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.98–3.22 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, one Y, and nine Co atoms to form CoSm2YCo9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the second Co site, Co is bonded to one Sm, two equivalent Y, and nine Co atoms to form CoSmY2Co9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the third Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmYCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.66 Å. In the fourth Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form CoSmYCo10 cuboctahedra that share corners with twenty-two CoSmY2Co9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with eighteen CoSm2YCo9 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.