Materials Data on Mn14Sb13 by Materials Project

Abstract

Mn14Sb13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.82 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.78 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, corners with two equivalent MnSb5 trigonal bipyramids, edges with six MnSb6 octahedra, and faces with two equivalent MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are four shorter (2.76 Å) and two longer (2.79 Å) Mn–Sb bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.83 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, corners with two equivalent MnSb5 trigonal bipyramids, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.68–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to five Sb+2.15- atoms to form a mixture of face and corner-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–59°. There are three shorter (2.53 Å) and two longer (2.71 Å) Mn–Sb bond lengths. There are seven inequivalent Sb+2.15- sites. In the first Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the second Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the seventh Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms.