Materials Data on Zr2P3S by Materials Project

Abstract

Zr2P3S crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to eight P2- and one S2- atom. There are four shorter (2.70 Å) and four longer (2.77 Å) Zr–P bond lengths. The Zr–S bond length is 2.80 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to five P2- and four equivalent S2- atoms. There are four shorter (2.76 Å) and one longer (2.80 Å) Zr–P bond lengths. All Zr–S bond lengths are 2.70 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent P2- atoms. All P–P bond lengths are 2.55 Å. In the second P2- site, P2- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing PZr5 trigonal bipyramids. S2- is bonded in a 5-coordinate geometry to five Zr4+ atoms.