Materials Data on K3PS4O by Materials Project

K3PS4O crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted L-shaped geometry to one S and one O2- atom. The K–S bond length is 3.13 Å. The K–O bond length is 2.84 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one S and two equivalent O2- atoms. The K–S bond length is 3.11 Å. There are one shorter (2.74 Å) and one longer (3.33 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three S and one O2- atom. There are a spread of K–S bond distances ranging from 3.15–3.28 Å. The K–O bond length is 3.10 Å. P1- is bonded in a tetrahedral geometry to four S atoms. There are a spread of P–S bond distances ranging from 2.02–2.17 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 2-coordinate geometry to two K1+ and one P1- atom. In the second S site, S is bonded in a 1-coordinate geometry to one K1+ and one P1- atom. In the third S site, S is bonded in a 1-coordinate geometry to two K1+ and one P1- atom. In the fourth S site, S is bonded in a distorted water-like geometry to one P1- and one O2- atom. The S–O bond length is 1.61 Å. O2- is bonded in a 5-coordinate geometry to four K1+ and one S atom.