Materials Data on K14P16Pd9O56 by Materials Project

Abstract

K14Pd9P16O56 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine 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 2.67–3.25 Å. In the second 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 2.67–3.25 Å. In the third 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 2.75–3.23 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 2.74–3.24 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.37 Å. In the seventh K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. In the eighth K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–2.94 Å. In the ninth 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. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.05 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 (2.03 Å) and two longer (2.06 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 two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth 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 2.02–2.07 Å. In the fifth Pd site, Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.04 Å. In the sixth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the seventh Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.08 Å) Pd–O bond lengths. There are eight 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 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 second P site, P is bonded to four O atoms to form PO4 tetrahedra that share 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 1.51–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 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 1.52–1.63 Å. In the fifth 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 sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth 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 1.52–1.63 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the second O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one 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 single-bond geometry to four K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Pd, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Pd, and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom.