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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr3Fe(PO4)6 by Materials Project

Cr3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–O bond length. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Cr–O bond length. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.94 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Fe by Materials Project

Cr3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Fe atoms. All Cr–Cr bond lengths are 2.47 Å. All Cr–Fe bond lengths are 2.47 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent Fe atoms. All Cr–Fe bond lengths are 2.85 Å. Fe is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Fe by Materials Project

Cr3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. All Cr–Fe bond lengths are 2.53 Å. Fe is bonded to twelve equivalent Cr atoms to form FeCr12 cuboctahedra that share corners with twelve equivalent FeCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve equivalent CrCr8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Fe by Materials Project

Cr3Fe is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with four equivalent CrCr8Fe4 cuboctahedra, corners with eight equivalent FeCr12 cuboctahedra, edges with twenty-four CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.55 Å. All Cr–Fe bond lengths are 2.48 Å. In the second Cr site, Cr is bonded to eight Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å. All Cr–Fe bond lengths are 2.55 Å. Fe is bonded to twelve Cr atoms to form FeCr12 cuboctahedra that share corners with four equivalent FeCr12 cuboctahedra, corners with eight equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗