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NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one MnSb framework. In the MnSb framework, Mn2+ is bonded to four equivalent Sb3- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.56 Å. Sb3- is bonded to four equivalent Mn2+ atoms to form distorted corner-sharing SbMn4 tetrahedra.
Ni2MnSb 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 Ni and six equivalent Sb atoms. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sb bond lengths are 3.03 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.62 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Ni atoms.
NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.95 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Ni1+ atoms.
Mn3Ni4Sb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn, eight Ni, and two equivalent Sb atoms. Both Mn–Mn bond lengths are 2.81 Å. There are four shorter (2.58 Å) and four longer (2.60 Å) Mn–Ni bond lengths. Both Mn–Sb bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Mn and eight Ni atoms. There are a spread of Mn–Ni bond distances ranging from 2.51–2.66 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to eight Ni and two equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.56–2.74 Å. Both Mn–Sb bond lengths are 2.83 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.66 Å. Sb is bonded to four Mn and eight Ni atoms to form a mixture of corner, edge, and face-sharing SbMn4Ni8 cuboctahedra.
MnNiSb2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Sb2- atoms to form MnSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent MnSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Sb bond lengths are 2.73 Å. Ni2+ is bonded to six equivalent Sb2- atoms to form NiSb6 octahedra that share corners with twelve equivalent MnSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent MnSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.64 Å. Sb2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Ni2+ atoms.
Mn2NiSb 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 4-coordinate geometry to four equivalent Mn, four equivalent Ni, and six equivalent Sb atoms. All Mn–Mn bond lengths are 2.62 Å. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sb bond lengths are 3.02 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form distorted edge-sharing MnMn4Sb4 tetrahedra. All Mn–Sb bond lengths are 2.62 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.62 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Ni atoms.
Mn3Ni4Sb is Tungsten-derived structured and crystallizes in the trigonal R-3m 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 Ni and three equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.47–2.79 Å. All Mn–Sb bond lengths are 3.03 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.53 Å) and six longer (2.55 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sb atom. The Ni–Sb bond length is 2.69 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to five Mn and three equivalent Sb atoms. All Ni–Sb bond lengths are 2.60 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sb atom. The Ni–Sb bond length is 2.69 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.
Ni2MnSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to ten Ni and four equivalent Sb atoms. There are four shorter (2.61 Å) and six longer (3.02 Å) Mn–Ni bond lengths. All Mn–Sb bond lengths are 2.61 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to six equivalent Mn, four equivalent Ni, and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.61 Å. Sb is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ni atoms.