DOI: 10.17188/1691253
title: Materials Data on Yb4ZrCo33 by Materials Project

description: Yb4ZrCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Yb–Zr bond length is 3.04 Å. There are a spread of Yb–Co bond distances ranging from 2.66–3.29 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to twenty Co atoms. There are a spread of Yb–Co bond distances ranging from 2.88–3.15 Å. In the third Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.90–3.26 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.96–3.27 Å. Zr is bonded in a 1-coordinate geometry to one Yb and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.76 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to three Yb, one Zr, and eight Co atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with fifteen CoYb3Co9 cuboctahedra, edges with eight CoYb3Co9 cuboctahedra, and faces with nine CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the second Co site, Co is bonded to three Yb, one Zr, and eight Co atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with thirteen CoYb3Co9 cuboctahedra, edges with seven CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.64 Å. In the fourth Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.64 Å. In the fifth Co site, Co is bonded to three Yb and nine Co atoms to form CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with seven CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the sixth Co site, Co is bonded to three Yb and nine Co atoms to form CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with eight CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the seventh Co site, Co is bonded to three Yb and nine Co atoms to form distorted CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with seven CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the eighth Co site, Co is bonded to three Yb and nine Co atoms to form distorted CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with eight CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the ninth Co site, Co is bonded to two Yb, one Zr, and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb2ZrCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.50 Å. In the eleventh Co site, Co is bonded to two Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with twelve CoYb3ZrCo8 cuboctahedra, edges with six CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.56 Å. In the twelfth Co site, Co is bonded to two Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with six CoYb3ZrCo8 cuboctahedra, and faces with eight CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.55 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.83 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.83 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. The Co–Co bond length is 2.83 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.70 Å. In the seventeenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.70 Å. In the eighteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Co–Co bond lengths. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. The Co–Co bond length is 2.32 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a distorted linear geometry to one Yb, one Zr, and twelve Co atoms.