Materials Data on Cs2Pr10Co2I17 by Materials Project

Abstract

Cs2Pr10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrCoI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Cs–I bond distances ranging from 4.18–4.52 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrCoI5 octahedra, edges with six PrCoI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. The Pr–Co bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.46 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrCo2I4 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–11°. The Pr–Co bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Co and four I atoms to form PrCo2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrCoI5 octahedra, and edges with eight PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.77 Å) and one longer (2.90 Å) Pr–Co bond lengths. There are a spread of Pr–I bond distances ranging from 3.34–3.49 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrCoI5 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Pr–Co bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.49 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Pr atoms.