Materials Data on BaMn28 by Materials Project

Abstract

BaMn28 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to sixteen Mn atoms. There are twelve shorter (2.85 Å) and four longer (2.93 Å) Ba–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Ba and fifteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.88 Å. In the second Mn site, Mn is bonded to one Ba and eleven Mn atoms to form a mixture of distorted face, edge, and corner-sharing MnBaMn11 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.22–2.61 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Mn–Mn bond lengths.