Materials Data on Cs2P4Pd3O14 by Materials Project

Abstract

Cs2Pd3P4O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.46 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom.