Materials Data on Cs10P4PdSe16 by Materials Project

Abstract

Cs10PdP4Se16 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Cs–Se bond lengths are 3.69 Å. In the third Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with six CsSe8 hexagonal bipyramids, edges with two equivalent CsSe8 hexagonal bipyramids, edges with four PSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.07 Å. In the fourth Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with four PSe4 tetrahedra, edges with four equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and faces with five CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.17 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with six CsSe8 hexagonal bipyramids. There are two shorter (2.18 Å) and two longer (2.28 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with four equivalent CsSe8 hexagonal bipyramids. There are two shorter (2.22 Å) and two longer (2.25 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs5P octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Pd2+, and one P5+ atom.