Materials Data on PrMg12 by Materials Project
PrMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.16 Å. Both Mg–Pr bond lengths are 3.94 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. Both Mg–Pr bond lengths are 3.66 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. The Mg–Mg bond length is 3.06 Å. The Mg–Pr bond length is 3.65 Å. Pr is bonded in a 12-coordinate geometry to twenty Mg atoms.