Materials Data on CsBaPS4 by Materials Project
CsBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.17 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, three equivalent Ba2+, and one P5+ atom.