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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2P2PdO7 by Materials Project

K2PdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.01 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.25 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14P16Pd9O56 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15P16Pd9O56 by Materials Project

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.

36 MATERIALS SCIENCE↗