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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2CoSb by Materials Project

Mn2CoSb 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 to four equivalent Mn and four equivalent Sb atoms to form distorted edge-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 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent Sb atoms. All Mn–Co bond lengths are 2.59 Å. All Mn–Sb bond lengths are 3.00 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Co–Sb bond lengths are 2.59 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Co 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 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 MnCo2Sb by Materials Project

Co2MnSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sb atoms. All Mn–Co bond lengths are 2.61 Å. All Mn–Sb bond lengths are 3.01 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Co–Sb bond lengths are 2.61 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Co 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↗
DOE OSTI2020

Materials Data on Mn7CoSb4 by Materials Project

Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and five Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent MnMn4Co4Sb4 cuboctahedra, corners with two equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.70 Å. There are one shorter (2.73 Å) and four longer (2.79 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Co, and five Sb atoms. Both Mn–Mn bond lengths are 2.64 Å. Both Mn–Co bond lengths are 2.64 Å. There are four shorter (2.80 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third 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, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. In the fourth Mn site, Mn is bonded to four equivalent Mn, four equivalent Co, and four equivalent Sb atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent MnMn4Co4Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Mn–Co bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. Co is bonded to eight Mn and four equivalent Sb atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Co–Sb bond lengths are 2.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗