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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr4RuI5 by Materials Project

Pr4RuI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.61 Å. In the second Pr site, Pr is bonded to two equivalent Ru and four I atoms to form a mixture of edge and corner-sharing PrRu2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Ru bond lengths are 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.47 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3RuI3 by Materials Project

Pr3I3Ru 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 I atoms to form distorted PrRu2I4 octahedra that share corners with four equivalent PrRu3I3 octahedra and edges with eight PrRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.54 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.67 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ru and three I atoms to form a mixture of distorted edge and corner-sharing PrRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are one shorter (2.90 Å) and two longer (2.91 Å) Pr–Ru bond lengths. There are one shorter (3.51 Å) and two longer (3.59 Å) Pr–I bond lengths. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent IPr5 square pyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded to five Pr atoms to form distorted IPr5 square pyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°.

36 MATERIALS SCIENCE↗