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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2Co2I by Materials Project

Pr2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.98 Å) and three longer (3.00 Å) Pr–Co bond lengths. All Pr–I bond lengths are 3.48 Å. Co is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Co atoms. All Co–Co bond lengths are 2.33 Å. I is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7CoI12 by Materials Project

Pr7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.52 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.17 Å. Co is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CoI5 by Materials Project

Pr4CoI5 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 Co and five I atoms. The Pr–Co bond length is 2.55 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.65 Å. In the second Pr site, Pr is bonded to two equivalent Co and four I atoms to form a mixture of corner and edge-sharing PrCo2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Co bond lengths are 2.95 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.45 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. 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 in a square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗