Materials Data on Mn8Sn5 by Materials Project

Abstract

Mn8Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Sn atoms to form distorted MnMn6Sn5 trigonal bipyramids that share corners with four MnMn6Sn6 cuboctahedra, corners with six MnMn6Sn5 trigonal bipyramids, edges with two equivalent MnMn6Sn6 cuboctahedra, faces with two equivalent MnMn6Sn6 cuboctahedra, and faces with five MnMn6Sn5 trigonal bipyramids. There are a spread of Mn–Mn bond distances ranging from 2.78–2.81 Å. There are a spread of Mn–Sn bond distances ranging from 2.62–2.73 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sn atoms. There are a spread of Mn–Mn bond distances ranging from 2.66–2.81 Å. There are a spread of Mn–Sn bond distances ranging from 2.69–2.97 Å. In the third Mn site, Mn is bonded to six Mn and five Sn atoms to form distorted MnMn6Sn5 trigonal bipyramids that share corners with four equivalent MnMn6Sn6 cuboctahedra, corners with six MnMn6Sn5 trigonal bipyramids, edges with four MnMn6Sn6 cuboctahedra, faces with four MnMn6Sn6 cuboctahedra, and faces with six MnMn6Sn5 trigonal bipyramids. There are two shorter (2.76 Å) and two longer (2.86 Å) Mn–Mn bond lengths. There are a spread of Mn–Sn bond distances ranging from 2.64–2.74 Å. In the fourth Mn site, Mn is bonded to six Mn and six Sn atoms to form distorted MnMn6Sn6 cuboctahedra that share corners with four MnMn6Sn6 cuboctahedra, corners with four MnMn6Sn5 trigonal bipyramids, edges with six equivalent MnMn6Sn6 cuboctahedra, edges with four MnMn6Sn5 trigonal bipyramids, faces with six MnMn6Sn6 cuboctahedra, and faces with four MnMn6Sn5 trigonal bipyramids. There are two shorter (2.73 Å) and two longer (2.86 Å) Mn–Mn bond lengths. There are a spread of Mn–Sn bond distances ranging from 2.72–3.15 Å. In the fifth Mn site, Mn is bonded to six Mn and five Sn atoms to form distorted MnMn6Sn5 trigonal bipyramids that share corners with two equivalent MnMn6Sn6 cuboctahedra, corners with six MnMn6Sn5 trigonal bipyramids, edges with six MnMn6Sn6 cuboctahedra, faces with six MnMn6Sn6 cuboctahedra, and faces with seven MnMn6Sn5 trigonal bipyramids. There are two shorter (2.78 Å) and two longer (2.83 Å) Mn–Mn bond lengths. There are a spread of Mn–Sn bond distances ranging from 2.63–2.74 Å. In the sixth Mn site, Mn is bonded to six Mn and six Sn atoms to form distorted MnMn6Sn6 cuboctahedra that share corners with three MnMn6Sn6 cuboctahedra, corners with three MnMn6Sn5 trigonal bipyramids, edges with five MnMn6Sn6 cuboctahedra, edges with four MnMn6Sn5 trigonal bipyramids, faces with five MnMn6Sn6 cuboctahedra, and faces with four MnMn6Sn5 trigonal bipyramids. Both Mn–Mn bond lengths are 2.73 Å. There are a spread of Mn–Sn bond distances ranging from 2.79–2.97 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Mn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to eight Mn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Mn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Mn atoms.