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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Site Mixing for Engineering Magnetic Topological Insulators

The van der Waals compound, MnBi 2 Te 4 , is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall effect. However, intrinsic structural imperfections lead to bulk conductivity, and the roles of magnetic defects are still unknown. With higher concentrations of the same types of magnetic defects, the isostructural compound MnSb 2 Te 4 is a better model system for a systematic investigation of the connections among magnetism, topology, and lattice defects. In this work, the impact of antisite defects on the magnetism and electronic structure is studied in MnSb 2 Te 4 . Mn-Sb site mixing leads to complex magnetic structures and tunes the interlayer magnetic coupling between antiferromagnetic and ferromagnetic. The detailed nonstoichiometry and site mixing of MnSb2Te4 crystals depend on the growth parameters, which can lead to ≈40% of Mn sites occupied by Sb and ≈15% of Sb sites by Mn in as-grown crystals. Single-crystal neutron diffraction and electron microscopy studies show nearly random distribution of the antisite defects. Band structure calculations suggest that the Mn-Sb site mixing favors a ferromagnetic interlayer coupling, consistent with experimental observation, but is detrimental to the band inversion required for a nontrivial topology. Overall, our results suggest a long-range magnetic order of Mn ions sitting on Bi sites in MnBi 2 Te 4 . The effects of site mixing should be considered in all layered heterostructures that consist of alternating magnetic and topological layers, including the entire family of MnTe(Bi 2 Te 3 )n, its Sb analogs, and their solid solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 Mn2Sb by Materials Project

Mn2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent MnMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Mn–Mn bond lengths. All Mn–Sb bond lengths are 2.68 Å. In the second Mn site, Mn is bonded to four equivalent Mn and five equivalent Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with four equivalent MnMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. There are one shorter (2.73 Å) and four longer (2.78 Å) Mn–Sb bond lengths. Sb is bonded in a distorted q6 geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb by Materials Project

MnSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Sb bond lengths are 2.75 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Sb by Materials Project

Mn2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six equivalent Sb atoms. There are two shorter (2.75 Å) and six longer (2.95 Å) Mn–Mn bond lengths. All Mn–Sb bond lengths are 2.95 Å. In the second Mn site, Mn is bonded to six equivalent Mn and five equivalent Sb atoms to form a mixture of corner and face-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.61 Å) and two longer (2.75 Å) Mn–Sb bond lengths. Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Sb by Materials Project

Mn2Sb is half-Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Mn–Mn bond lengths are 2.60 Å. All Mn–Sb bond lengths are 2.60 Å. In the second Mn site, Mn is bonded in a distorted q6 geometry to four equivalent Mn and six equivalent Sb atoms. All Mn–Sb bond lengths are 3.00 Å. Sb is bonded in a 4-coordinate geometry to ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb by Materials Project

MnSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Sb2- atoms. All Mn–Sb bond lengths are 2.92 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb by Materials Project

MnSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.68 Å. Sb2- is bonded to four equivalent Mn2+ atoms to form corner-sharing SbMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb by Materials Project

MnSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Sb2- atoms to form a mixture of corner and edge-sharing MnSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Sb bond lengths are 2.80 Å. Sb2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SbMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 Mn7Sb4 by Materials Project

Mn7Sb4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.93 Å. There are three shorter (2.86 Å) and three longer (2.91 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to eight Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.74–2.91 Å. There are three shorter (2.91 Å) and three longer (2.95 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to six equivalent Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.56 Å) and two longer (2.82 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded to six Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are a spread of Mn–Sb bond distances ranging from 2.57–2.80 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Mn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb4 by Materials Project

MnSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded in a linear geometry to two equivalent Sb+0.50- atoms. Both Mn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb+0.50- sites. In the first Sb+0.50- site, Sb+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb+0.50- atom. The Sb–Sb bond length is 3.29 Å. In the second Sb+0.50- site, Sb+0.50- is bonded to six Sb+0.50- atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (3.02 Å) and four longer (3.08 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗