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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3Sb by Materials Project

Mn3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to eight equivalent Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with twelve equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent SbMn12 cuboctahedra, edges with sixteen equivalent MnMn8Sb4 cuboctahedra, faces with four equivalent SbMn12 cuboctahedra, and faces with fourteen equivalent MnMn8Sb4 cuboctahedra. All Mn–Mn bond lengths are 2.70 Å. All Mn–Sb bond lengths are 2.70 Å. Sb is bonded to twelve equivalent Mn atoms to form SbMn12 cuboctahedra that share corners with twelve equivalent SbMn12 cuboctahedra, edges with twenty-four equivalent MnMn8Sb4 cuboctahedra, faces with six equivalent SbMn12 cuboctahedra, and faces with twelve equivalent MnMn8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sb(PO4)6 by Materials Project

Mn3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.94 Å) Mn–O bond length. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.92 Å) Mn–O bond length. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Mn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Sb–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 SbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sb by Materials Project

Mn3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing MnMn4Sb4 tetrahedra. All Mn–Mn bond lengths are 2.59 Å. All Mn–Sb bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Sb atoms. All Mn–Sb bond lengths are 2.99 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sb(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sb(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unraveling peculiar magnetism and band topology in Mn 3 Sb

Magnetic, pseudogap, topological, magnetostructural, and elastic behaviors of Mn 3 Sb have been unraveled. The ferrimagnetism (FIM) is described by localized and delocalized electron magnetism resulting in different magnetic moments on Mn atoms, confirming the neutron diffraction data. The identified magnetostructural properties are due to the non-equivalent Mn atoms in its lowest symmetry structure. The electronic structure is also unique due to variable valance states of Mn atoms. The magnetic moment (4.10 μB) of non-equivalent Mn1 atom is antiparallely aligned with the magnetic moments (2.34 μB) of Mn 2 and Mn 3 atoms. The estimated Curie temperature, TC, is higher than the room temperature, which may have above the room temperature applications in spintronic devices. The band structure and density of states (DOS) show the characteristics of band topology (opening of a gap in Dirac-like band features) and pseudo-gap, respectively, around the Fermi level. While expanding the unit cell, the tetragonal FIM ground state transforms to the cubic primitive FIM phase, however, the contraction transforms it to the L1 2 ferromagnetic (FM) phase. The estimated elastic constants, bulk to shear modulus ratio, and elastic anisotropy factor indicate that Mn3Sb exhibits mechanically stable, ductile, and anisotropic behaviors, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗