Materials Data on Pr3Tm3Mn23 by Materials Project

Abstract

Tm3Pr3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Tm–Mn bond distances ranging from 2.87–3.15 Å. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.95–3.18 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Tm, two equivalent Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.91 Å. In the second Mn site, Mn is bonded to two equivalent Tm, two equivalent Pr, and eight Mn atoms to form a mixture of corner and face-sharing MnPr2Tm2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.73 Å. In the third Mn site, Mn is bonded to two equivalent Tm, two equivalent Pr, and eight Mn atoms to form a mixture of corner and face-sharing MnPr2Tm2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. In the fourth Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr3Mn9 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.70 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded to two equivalent Tm, one Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPrTm2Mn9 cuboctahedra. There are two shorter (2.47 Å) and three longer (2.70 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded to three equivalent Tm and nine Mn atoms to form a mixture of distorted corner and face-sharing MnTm3Mn9 cuboctahedra. All Mn–Mn bond lengths are 2.46 Å. In the seventh Mn site, Mn is bonded in a distorted q6 geometry to one Tm, two equivalent Pr, and nine Mn atoms. There are two shorter (2.43 Å) and one longer (2.69 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the ninth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Tm, one Pr, and ten Mn atoms. The Mn–Mn bond length is 2.87 Å. In the eleventh Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Tm and ten Mn atoms.