Materials Data on Pr3Gd3Mn23 by Materials Project

Abstract

Gd3Pr3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.94–3.11 Å. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.96–3.18 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Gd, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.67 Å. In the second Mn site, Mn is bonded to two equivalent Gd, two equivalent Pr, and eight Mn atoms to form a mixture of face and corner-sharing MnPr2Gd2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.72 Å. In the third Mn site, Mn is bonded to two equivalent Gd, two equivalent Pr, and eight Mn atoms to form a mixture of face and corner-sharing MnPr2Gd2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–2.71 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Gd and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.50–2.96 Å. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to one Gd, two equivalent Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.98 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. The Mn–Mn bond length is 2.56 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Gd, one Pr, and ten Mn atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. In the ninth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Gd and nine Mn atoms. All Mn–Mn bond lengths are 2.50 Å. In the tenth Mn site, Mn is bonded to one Gd, two equivalent Pr, and nine Mn atoms to form a mixture of distorted face and corner-sharing MnPr2GdMn9 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. In the eleventh Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form a mixture of face and corner-sharing MnPr3Mn9 cuboctahedra.