Materials Data on Mn7Sb4 by Materials Project
Mn7Sb4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.93 Å. There are three shorter (2.86 Å) and three longer (2.91 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to eight Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.74–2.91 Å. There are three shorter (2.91 Å) and three longer (2.95 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to six equivalent Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.56 Å) and two longer (2.82 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded to six Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are a spread of Mn–Sb bond distances ranging from 2.57–2.80 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Mn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.