Materials Data on ZrP2S7 by Materials Project

Abstract

ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.