Materials Data on PrCoSb3 by Materials Project

Abstract

PrCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.49 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Co2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.11 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Co2+, and one Sb+1.67- atom.