Materials Data on K8La(PS4)4 by Materials Project

Abstract

K8La(PS4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S+1.94- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, an edgeedge with one LaS8 hexagonal bipyramid, and edges with four equivalent PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.28–3.69 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.94- atoms. There are four shorter (3.35 Å) and two longer (3.52 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of K–S bond distances ranging from 3.17–3.53 Å. La3+ is bonded to eight S+1.94- atoms to form distorted LaS8 hexagonal bipyramids that share edges with two equivalent KS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.03 Å) and four longer (3.07 Å) La–S bond lengths. P5+ is bonded to four S+1.94- atoms to form PS4 tetrahedra that share an edgeedge with one LaS8 hexagonal bipyramid and edges with two equivalent KS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are four inequivalent S+1.94- sites. In the first S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the second S+1.94- site, S+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom. In the fourth S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.