Materials Data on Pr3RuBr3 by Materials Project

Pr3RuBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four Br atoms to form PrRu2Br4 octahedra that share corners with four equivalent PrRu3Br3 octahedra and edges with ten PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–Br bond distances ranging from 3.08–3.32 Å. In the second Pr site, Pr is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing PrRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.82 Å) and two longer (2.92 Å) Pr–Ru bond lengths. There are one shorter (3.20 Å) and two longer (3.46 Å) Pr–Br bond lengths. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form distorted PrRuBr5 octahedra that share corners with two equivalent PrRu3Br3 octahedra and edges with eight PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Pr–Ru bond length is 2.61 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.31 Å. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent BrPr5 trigonal bipyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to five Pr atoms to form distorted BrPr5 trigonal bipyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.