Materials Data on Ca2Pr19(CoI12)3 by Materials Project

Abstract

Ca2Pr19(CoI12)3 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six I atoms to form CaI6 octahedra that share edges with six PrCoI5 octahedra. There are two shorter (3.15 Å) and four longer (3.16 Å) Ca–I bond lengths. There are ten 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 PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Pr–Co bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.49 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The Pr–Co bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the third 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 1–8°. The Pr–Co bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.52 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.48 Å. In the fifth Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.50 Å. In the sixth Pr site, Pr is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.51 Å. In the seventh Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.75 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the eighth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.51 Å. In the ninth 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 1–8°. The Pr–Co bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the tenth Pr site, Pr is bonded to six I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six Pr atoms. In the second Co site, Co is bonded in an octahedral geometry to six Pr atoms. There are eighteen inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the tenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the eleventh I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the twelfth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventeenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the eighteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.