DOI: 10.17188/1704211
title: Materials Data on SmErTi2(Fe8Co3)2 by Materials Project

description: ErSmTi2(Fe8Co3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti, sixteen Fe, and three Co atoms. The Er–Ti bond length is 3.22 Å. There are a spread of Er–Fe bond distances ranging from 2.99–3.25 Å. There are a spread of Er–Co bond distances ranging from 2.89–3.02 Å. Sm is bonded in a 11-coordinate geometry to one Ti, sixteen Fe, and three Co atoms. The Sm–Ti bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.26 Å. There are one shorter (2.93 Å) and two longer (3.05 Å) Sm–Co bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm, eight Fe, and five Co atoms. There are a spread of Ti–Fe bond distances ranging from 2.57–2.67 Å. There are one shorter (2.32 Å) and four longer (2.83 Å) Ti–Co bond lengths. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er, eight Fe, and five Co atoms. There are a spread of Ti–Fe bond distances ranging from 2.57–2.68 Å. There are one shorter (2.31 Å) and four longer (2.83 Å) Ti–Co bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, one Ti, six Fe, and three Co atoms to form distorted FeEr2TiFe6Co3 cuboctahedra that share corners with four CoErTi2Fe8Co cuboctahedra, corners with sixteen FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, faces with four CoSmTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.70 Å. There are two shorter (2.63 Å) and one longer (2.69 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, six Fe, and three Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, six Fe, and three Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, six Fe, and three Co atoms to form distorted FeEr2TiFe6Co3 cuboctahedra that share corners with four CoErTi2Fe8Co cuboctahedra, corners with sixteen FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, faces with four CoErTi2Fe8Co cuboctahedra, and faces with fifteen FeEr2TiFe6Co3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Fe–Co bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, six Fe, and two Co atoms. All Fe–Fe bond lengths are 2.44 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Fe–Co bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Ti, six Fe, and two Co atoms to form distorted FeEr2Ti2Fe6Co2 cuboctahedra that share corners with four CoErTi2Fe8Co cuboctahedra, corners with eighteen FeEr2TiFe6Co3 cuboctahedra, edges with seven FeSmErTiFe6Co3 cuboctahedra, faces with six CoErTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. There are one shorter (2.59 Å) and one longer (2.60 Å) Fe–Co bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Er, six Fe, and four Co atoms to form distorted FeEr2Fe6Co4 cuboctahedra that share corners with sixteen FeEr2TiFe6Co3 cuboctahedra, edges with six FeSmErTiFe6Co3 cuboctahedra, faces with six CoErTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. There are a spread of Fe–Co bond distances ranging from 2.55–2.59 Å. In the eighth Fe site, Fe is bonded to two equivalent Sm, six Fe, and four Co atoms to form distorted FeSm2Fe6Co4 cuboctahedra that share corners with ten FeEr2Ti2Fe6Co2 cuboctahedra, edges with seven FeSmErTiFe6Co3 cuboctahedra, faces with six CoSmTi2Fe8Co cuboctahedra, and faces with ten FeEr2TiFe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. There are three shorter (2.55 Å) and one longer (2.56 Å) Fe–Co bond lengths. In the ninth Fe site, Fe is bonded to one Er, one Sm, one Ti, six Fe, and three Co atoms to form distorted FeSmErTiFe6Co3 cuboctahedra that share corners with three CoSmTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoSmTi2Fe8Co cuboctahedra, edges with seven FeEr2TiFe6Co3 cuboctahedra, faces with four CoSmTi2Fe8Co cuboctahedra, and faces with ten FeEr2TiFe6Co3 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.36 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.55–2.60 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, one Ti, six Fe, and three Co atoms to form distorted FeSmErTiFe6Co3 cuboctahedra that share corners with three CoSmTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoErTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, faces with four CoErTi2Fe8Co cuboctahedra, and faces with twelve FeEr2TiFe6Co3 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.37 Å) Fe–Fe bond lengths. There are one shorter (2.56 Å) and two longer (2.59 Å) Fe–Co bond lengths. In the eleventh Fe site, Fe is bonded to two equivalent Sm, one Ti, six Fe, and three Co atoms to form distorted FeSm2TiFe6Co3 cuboctahedra that share corners with three CoErTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoErTi2Fe8Co cuboctahedra, edges with five FeSm2Fe6Co4 cuboctahedra, faces with four CoSmTi2Fe8Co cuboctahedra, and faces with eight FeSm2Fe6Co4 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.36 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.56–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Er, one Ti, six Fe, and three Co atoms to form distorted FeEr2TiFe6Co3 cuboctahedra that share corners with three CoSmTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoSmTi2Fe8Co cuboctahedra, edges with eight FeEr2TiFe6Co3 cuboctahedra, faces with four CoErTi2Fe8Co cuboctahedra, and faces with fourteen FeEr2TiFe6Co3 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.36 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.54–2.58 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Sm, two equivalent Ti, eight Fe, and one Co atom to form distorted CoSmTi2Fe8Co cuboctahedra that share corners with seven FeEr2TiFe6Co3 cuboctahedra, corners with seven CoSmTi2Fe8Co cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, a faceface with one CoErTi2Fe8Co cuboctahedra, and faces with twelve FeEr2TiFe6Co3 cuboctahedra. The Co–Co bond length is 2.39 Å. In the second Co site, Co is bonded to one Er, two equivalent Ti, eight Fe, and one Co atom to form distorted CoErTi2Fe8Co cuboctahedra that share corners with seven CoSmTi2Fe8Co cuboctahedra, corners with eleven FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoErTi2Fe8Co cuboctahedra, edges with four FeSmErTiFe6Co3 cuboctahedra, a faceface with one CoSmTi2Fe8Co cuboctahedra, and faces with seventeen FeEr2TiFe6Co3 cuboctahedra. The Co–Co bond length is 2.39 Å. In the third Co site, Co is bonded to one Er, two equivalent Ti, eight Fe, and one Co atom to form distorted CoErTi2Fe8Co cuboctahedra that share corners with seven CoSmTi2Fe8Co cuboctahedra, corners with nine FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoErTi2Fe8Co cuboctahedra, edges with four FeSmErTiFe6Co3 cuboctahedra, a faceface with one CoSmTi2Fe8Co cuboctahedra, and faces with sixteen FeEr2TiFe6Co3 cuboctahedra. In the fourth Co site, Co is bonded to one Sm, two equivalent Ti, eight Fe, and one Co atom to form distorted CoSmTi2Fe8Co cuboctahedra that share corners with seven CoSmTi2Fe8Co cuboctahedra, corners with nine FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, a faceface with one CoErTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. In the fifth Co site, Co is bonded in a 1-coordinate geometry to one Er, one Ti, and eight Fe atoms. In the sixth Co site, Co is bonded in a 1-coordinate geometry to one Sm, one Ti, and eight Fe atoms.