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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3Cu(PO4)4 by Materials Project

Fe3Cu(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 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 1.94–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 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 1.94–2.16 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cu–O bond distances ranging from 1.94–2.24 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 CuO6 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 is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 Cu3+, 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 Cu3+ 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 distorted 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 Cu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 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 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu by Materials Project

Fe3Cu is Tungsten-derived structured and 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 distorted body-centered cubic geometry to six Fe and two equivalent Cu atoms. There are four shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. Both Fe–Cu bond lengths are 2.52 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 2.47 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu(SnS4)2 by Materials Project

Fe3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.31 Å) and two longer (2.35 Å) Cu–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+, one Cu1+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu by Materials Project

Fe3Cu 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 Cu atoms. All Fe–Fe bond lengths are 2.43 Å. All Fe–Cu bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Cu atoms. All Fe–Cu bond lengths are 2.81 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu by Materials Project

Fe3Cu is alpha La-derived 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 Fe and four equivalent Cu atoms to form FeFe8Cu4 cuboctahedra that share corners with twelve equivalent FeFe8Cu4 cuboctahedra, edges with eight equivalent CuFe12 cuboctahedra, edges with sixteen FeFe8Cu4 cuboctahedra, faces with four equivalent CuFe12 cuboctahedra, and faces with fourteen FeFe8Cu4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.56 Å) Fe–Fe bond lengths. All Fe–Cu bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to eight equivalent Fe and four equivalent Cu atoms to form FeFe8Cu4 cuboctahedra that share corners with four equivalent FeFe8Cu4 cuboctahedra, corners with eight equivalent CuFe12 cuboctahedra, edges with twenty-four FeFe8Cu4 cuboctahedra, faces with six equivalent CuFe12 cuboctahedra, and faces with twelve FeFe8Cu4 cuboctahedra. All Fe–Cu bond lengths are 2.56 Å. Cu is bonded to twelve Fe atoms to form CuFe12 cuboctahedra that share corners with four equivalent CuFe12 cuboctahedra, corners with eight equivalent FeFe8Cu4 cuboctahedra, edges with eight equivalent CuFe12 cuboctahedra, edges with sixteen equivalent FeFe8Cu4 cuboctahedra, faces with four equivalent CuFe12 cuboctahedra, and faces with fourteen FeFe8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗