Materials Data on Fe74W13 by Materials Project

Abstract

W13Fe74 is alpha-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.51–3.00 Å. In the second W site, W is bonded in a 3-coordinate geometry to one W and fifteen Fe atoms. The W–W bond length is 2.86 Å. There are a spread of W–Fe bond distances ranging from 2.51–2.98 Å. In the third W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.52–2.99 Å. In the fourth W site, W is bonded in a 3-coordinate geometry to one W and fifteen Fe atoms. The W–W bond length is 2.86 Å. There are a spread of W–Fe bond distances ranging from 2.51–2.98 Å. In the fifth W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.52–3.00 Å. In the sixth W site, W is bonded in a 12-coordinate geometry to four W and twelve Fe atoms. There are two shorter (2.76 Å) and ten longer (2.77 Å) W–Fe bond lengths. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.77 Å. In the second Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe8W4 cuboctahedra, and faces with eleven FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.60 Å. In the third Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. In the fourth Fe site, Fe is bonded to four W and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.62 Å. In the fifth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe8W4 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. In the sixth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six equivalent FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.76 Å. In the seventh Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the eighth Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe8W4 cuboctahedra, and faces with eleven FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.62 Å. In the ninth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.76 Å. In the tenth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.77 Å. In the eleventh Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe8W4 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, and faces with eleven FeFe9W3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the twelfth Fe site, Fe is bonded to four W and twelve Fe atoms to form a mixture of distorted corner and face-sharing FeFe12W4 tetrahedra. In the thirteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. In the fifteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the sixteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.68 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.68 Å. In the nineteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.68 Å. In the twentieth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.69 Å. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. The Fe–Fe bond length is 2.55 Å. In the twenty-second Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. The Fe–Fe bond length is 2.55 Å. In the twenty-third Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms.