DOI: 10.17188/1675571
title: Materials Data on Pr3ErMn6(FeCo13)2 by Materials Project

description: ErPr3Mn6(FeCo13)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn, one Fe, and fifteen Co atoms. All Er–Mn bond lengths are 3.26 Å. The Er–Fe bond length is 3.04 Å. There are a spread of Er–Co bond distances ranging from 3.01–3.23 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to three Mn, one Fe, and fifteen Co atoms. All Pr–Mn bond lengths are 3.30 Å. The Pr–Fe bond length is 3.09 Å. There are a spread of Pr–Co bond distances ranging from 3.04–3.25 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Pr–Mn bond lengths. There are a spread of Pr–Co bond distances ranging from 3.03–3.21 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (3.23 Å) and two longer (3.25 Å) Pr–Mn bond lengths. There are a spread of Pr–Co bond distances ranging from 3.05–3.20 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Er, one Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.62 Å. There are a spread of Mn–Co bond distances ranging from 2.40–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.65 Å. There are a spread of Mn–Co bond distances ranging from 2.41–2.58 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to one Er, one Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.63 Å. There are a spread of Mn–Co bond distances ranging from 2.40–2.57 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to two Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.64 Å. There are a spread of Mn–Co bond distances ranging from 2.41–2.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.33–2.69 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, three Mn, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.32–2.69 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Er, one Pr, two equivalent Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two Pr, two equivalent Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.67 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one Er, one Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.67 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Er, one Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.68 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to two Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.68 Å. In the seventh Co site, Co is bonded to one Er, two Pr, two equivalent Mn, and seven Co atoms to form distorted CoPr2ErMn2Co7 cuboctahedra that share corners with ten CoPr3Mn2Co7 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.67 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to three Pr, two equivalent Mn, and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr3Mn2Co7 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.67 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr2ErMn2Co7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.68 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Pr, two Mn, and seven Co atoms to form distorted CoPr3Mn2Co7 cuboctahedra that share corners with ten CoPr3Mn2Co7 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.66 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to one Er, two Pr, two equivalent Mn, one Fe, and six Co atoms to form distorted CoPr2ErMn2FeCo6 cuboctahedra that share corners with ten CoPr3Mn2Co7 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr3Mn2Co7 cuboctahedra. In the twelfth Co site, Co is bonded to one Er, two Pr, two equivalent Mn, one Fe, and six Co atoms to form distorted CoPr2ErMn2FeCo6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr3Mn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the thirteenth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, one Fe, and six Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPrEr2Mn2FeCo6 cuboctahedra. In the fourteenth Co site, Co is bonded to three Pr, two Mn, one Fe, and six Co atoms to form distorted CoPr3Mn2FeCo6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr3Mn2Co7 cuboctahedra, and faces with seven CoPr3Mn2Co7 cuboctahedra. In the fifteenth Co site, Co is bonded in a 4-coordinate geometry to one Pr, three Mn, one Fe, and nine Co atoms. In the sixteenth Co site, Co is bonded in a 4-coordinate geometry to one Pr, three Mn, one Fe, and nine Co atoms.