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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3Ni(PO4)4 by Materials Project

Fe3Ni(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 1.93–2.25 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent NiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni by Materials Project

Fe3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.53 Å. All Fe–Ni bond lengths are 2.53 Å. Ni is bonded to twelve equivalent Fe atoms to form NiFe12 cuboctahedra that share corners with twelve equivalent NiFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Ni4 cuboctahedra, faces with six equivalent NiFe12 cuboctahedra, and faces with twelve equivalent FeFe8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni by Materials Project

Fe3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Ni bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Ni atoms. All Fe–Ni bond lengths are 2.85 Å. Ni is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni by Materials Project

Fe3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight equivalent Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with four equivalent FeFe8Ni4 cuboctahedra, corners with eight equivalent NiFe12 cuboctahedra, edges with twenty-four FeFe8Ni4 cuboctahedra, faces with six equivalent NiFe12 cuboctahedra, and faces with twelve FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. All Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Ni bond lengths are 2.57 Å. Ni is bonded to twelve Fe atoms to form NiFe12 cuboctahedra that share corners with four equivalent NiFe12 cuboctahedra, corners with eight equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
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 Fe3Ni(Mo3N)2 by Materials Project

Fe3Ni(Mo3N)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.85 Å. The Mo–Ni bond length is 2.75 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.87 Å. There are one shorter (2.78 Å) and one longer (2.82 Å) Mo–Ni bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.84 Å. The Mo–Ni bond length is 2.77 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.86 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Mo–Ni bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.72–2.86 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.10 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.85 Å. The Mo–Ni bond length is 2.84 Å. Both Mo–N bond lengths are 2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent NiFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four equivalent NiFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Ni atom to form FeFe2NiMo9 cuboctahedra that share corners with five equivalent NiFe3Mo9 cuboctahedra, corners with ten FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Ni bond length is 2.50 Å. In the third Fe site, Fe is bonded to nine Mo, one Fe, and two equivalent Ni atoms to form FeFeNi2Mo9 cuboctahedra that share corners with four equivalent NiFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Ni bond lengths. Ni is bonded to nine Mo and three Fe atoms to form NiFe3Mo9 cuboctahedra that share corners with two equivalent NiFe3Mo9 cuboctahedra, corners with thirteen FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one NiFe3Mo9 cuboctahedra, edges with five FeFe3Mo9 cuboctahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent NiFe3Mo9 cuboctahedra, edges with four FeFe3Mo9 cuboctahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

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 Fe3NiN by Materials Project

Fe3NiN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Fe3Ni framework. In the Fe3Ni framework, Fe is bonded in a linear geometry to two equivalent Ni atoms. Both Fe–Ni bond lengths are 2.15 Å. Ni is bonded to six equivalent Fe atoms to form corner-sharing NiFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗