Materials Data on Y2Ti2Fe22N by Materials Project

Abstract

Y2Ti2Fe22N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Y–Ti bond length is 3.20 Å. There are a spread of Y–Fe bond distances ranging from 3.08–3.34 Å. Both Y–N bond lengths are 2.39 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Y–Ti bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 2.98–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Ti, and eight Fe atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. The Fe–N bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–N bond length is 1.92 Å. In the eighth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY2TiFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the ninth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the tenth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the eleventh Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the twelfth Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, one Ti, and eleven Fe atoms. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight FeY2TiFe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight FeY2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.