DOI: 10.17188/1714833
title: Materials Data on Sm4ZrFe33 by Materials Project

description: Sm4ZrFe33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.30 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.98–3.32 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.89 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to three Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.58 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the thirteenth Fe site, Fe is bonded in a 11-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.79 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.78 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are one shorter (2.57 Å) and one longer (2.83 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. The Fe–Fe bond length is 2.59 Å. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.75 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and eight Fe atoms.