Materials Data on Ba2PrGaS5 by Materials Project

Abstract

Ba2PrGaS5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.42–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.05–3.28 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.16 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two equivalent Pr3+ atoms to form corner-sharing SBa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Pr3+, and one Ga3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom.