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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnCoSb by Materials Project

CoMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 10-coordinate geometry to four equivalent Co1+ and six equivalent Sb3- atoms. All Mn–Co bond lengths are 2.52 Å. All Mn–Sb bond lengths are 2.91 Å. Co1+ is bonded in a distorted body-centered cubic geometry to four equivalent Mn2+ and four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.52 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoSb by Materials Project

CoMnSb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four equivalent Co1+ and six Sb3- atoms. All Mn–Co bond lengths are 2.53 Å. There are two shorter (2.89 Å) and four longer (2.90 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. All Mn–Co bond lengths are 2.42 Å. In the third Mn2+ site, Mn2+ is bonded in an octahedral geometry to six equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.68 Å. Co1+ is bonded in a 8-coordinate geometry to four Mn2+ and four Sb3- atoms. There are one shorter (2.59 Å) and three longer (2.61 Å) Co–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to six equivalent Mn2+ and four equivalent Co1+ atoms. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to five Mn2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoSb by Materials Project

CoMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mn2+ is bonded to five equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing MnSb5 square pyramids. There are one shorter (2.79 Å) and four longer (2.86 Å) Mn–Sb bond lengths. Co1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.62 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Mn2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoSb by Materials Project

CoMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Co1+ and four equivalent Sb3- atoms to form distorted MnCo4Sb4 tetrahedra that share corners with twelve equivalent SbMn4Co6 tetrahedra, edges with twelve equivalent MnCo4Sb4 tetrahedra, and faces with four equivalent SbMn4Co6 tetrahedra. All Mn–Co bond lengths are 2.52 Å. All Mn–Sb bond lengths are 2.52 Å. Co1+ is bonded in a 10-coordinate geometry to four equivalent Mn2+ and six equivalent Sb3- atoms. All Co–Sb bond lengths are 2.91 Å. Sb3- is bonded to four equivalent Mn2+ and six equivalent Co1+ atoms to form distorted SbMn4Co6 tetrahedra that share corners with six equivalent SbMn4Co6 tetrahedra, corners with twelve equivalent MnCo4Sb4 tetrahedra, faces with four equivalent MnCo4Sb4 tetrahedra, and faces with twelve equivalent SbMn4Co6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoSb by Materials Project

CoMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve equivalent MnSb4 tetrahedra, and edges with six equivalent CoSb4 tetrahedra. All Mn–Sb bond lengths are 2.59 Å. Co1+ is bonded to four equivalent Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with twelve equivalent CoSb4 tetrahedra, and edges with six equivalent MnSb4 tetrahedra. All Co–Sb bond lengths are 2.59 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗