Materials Data on K8La(PSe4)4 by Materials Project

K8La(PSe4)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 in a 8-coordinate geometry to eight Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.63 Å. In the second K1+ site, K1+ is bonded to eight Se+1.94- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, an edgeedge with one LaSe8 hexagonal bipyramid, and edges with four equivalent PSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.45–3.94 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.72 Å. La3+ is bonded to eight Se+1.94- atoms to form distorted LaSe8 hexagonal bipyramids that share edges with two equivalent KSe8 hexagonal bipyramids and edges with four equivalent PSe4 tetrahedra. All La–Se bond lengths are 3.17 Å. P5+ is bonded to four Se+1.94- atoms to form PSe4 tetrahedra that share an edgeedge with one LaSe8 hexagonal bipyramid and edges with two equivalent KSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. There are four inequivalent Se+1.94- sites. In the first Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se+1.94- site, Se+1.94- is bonded in a 6-coordinate geometry to five K1+ and one P5+ atom. In the third Se+1.94- site, Se+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom.