Materials Data on K15P16Pd9O56 by Materials Project

Abstract

K15Pd9P16O56 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.29 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–2.95 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.25 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. In the fifth K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. In the sixth K site, K is bonded to six O atoms to form KO6 octahedra that share corners with eight PO4 tetrahedra. There are two shorter (2.90 Å) and four longer (3.01 Å) K–O bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Pd–O bond lengths. In the second Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. In the third Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 2.04–2.08 Å. In the fourth Pd site, Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.04 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one KO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Pd, and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom.