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DOE OSTI2020

Materials Data on Fe3Ni by Materials Project

Fe3Ni crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to six Fe and two equivalent Ni atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Ni bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni2 by Materials Project

Fe3Ni2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe8Ni4 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to four equivalent Fe and eight Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight FeFe8Ni4 cuboctahedra, edges with sixteen NiFe8Ni4 cuboctahedra, faces with eight NiFe8Ni4 cuboctahedra, and faces with ten FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent Fe and eight equivalent Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe4Ni8 cuboctahedra, edges with eight equivalent FeFe4Ni8 cuboctahedra, edges with sixteen equivalent NiFe8Ni4 cuboctahedra, faces with eight equivalent NiFe8Ni4 cuboctahedra, and faces with ten FeFe4Ni8 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight equivalent NiFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with two equivalent NiFe8Ni4 cuboctahedra, and faces with sixteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight NiFe8Ni4 cuboctahedra, edges with four equivalent NiFe8Ni4 cuboctahedra, edges with twenty FeFe8Ni4 cuboctahedra, faces with nine FeFe8Ni4 cuboctahedra, and faces with nine NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with twelve NiFe8Ni4 cuboctahedra, edges with eight NiFe8Ni4 cuboctahedra, edges with sixteen FeFe4Ni8 cuboctahedra, faces with eight FeFe4Ni8 cuboctahedra, and faces with ten NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi2 by Materials Project

FeNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe is bonded in a 12-coordinate geometry to four equivalent Fe and twelve equivalent Ni atoms. All Fe–Fe bond lengths are 2.84 Å. All Fe–Ni bond lengths are 2.72 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiFe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni by Materials Project

Fe3Ni is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with twelve equivalent FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve FeFe9Ni3 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.53 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, and faces with eighteen FeFe9Ni3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to nine Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with seventeen FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with sixteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with fifteen FeFe9Ni3 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.53 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the fourth Fe site, Fe is bonded to sixteen Fe atoms to form FeFe16 cuboctahedra that share corners with six equivalent NiFe6Ni6 cuboctahedra, corners with sixteen FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, and faces with thirty-four FeFe9Ni3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–5.01 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi by Materials Project

NiFe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with twelve FeFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, edges with twelve equivalent NiFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with five equivalent NiFe6Ni10 cuboctahedra, corners with twelve FeFe6Ni6 cuboctahedra, edges with ten NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with five equivalent NiFe6Ni10 cuboctahedra, corners with twelve FeFe6Ni6 cuboctahedra, edges with ten NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with twelve NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, edges with twelve NiFe6Ni6 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve FeFe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to six Fe and ten equivalent Ni atoms to form NiFe6Ni10 cuboctahedra that share corners with ten FeFe6Ni6 cuboctahedra, corners with twelve NiFe6Ni6 cuboctahedra, edges with eight FeFe6Ni6 cuboctahedra, edges with sixteen NiFe6Ni6 cuboctahedra, faces with sixteen equivalent NiFe6Ni10 cuboctahedra, and faces with eighteen FeFe6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–5.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Ni by Materials Project

NiFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing FeFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.31 Å. All Fe–Ni bond lengths are 2.71 Å. Ni is bonded in a 12-coordinate geometry to twelve equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi by Materials Project

NiFe crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Fe is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ni atoms. All Fe–Fe bond lengths are 2.45 Å. All Fe–Ni bond lengths are 2.44 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Ni by Materials Project

NiFe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with three equivalent NiFe6Ni6 cuboctahedra, corners with nine equivalent FeFe9Ni3 cuboctahedra, edges with nine equivalent NiFe6Ni6 cuboctahedra, edges with fifteen equivalent FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. There are six shorter (2.52 Å) and three longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent FeFe9Ni3 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen equivalent FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗