Materials Data on BaPr2CoS5 by Materials Project

Abstract

BaPr2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.41 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.