Materials Data on Y6Mn23 by Materials Project

Abstract

Y6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.07 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Y and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.56–2.95 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. In the third Mn site, Mn is bonded to four equivalent Y and eight Mn atoms to form a mixture of face and corner-sharing MnY4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.48 Å. In the fourth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Y and nine Mn atoms. All Mn–Mn bond lengths are 2.47 Å.