Search NASA⌕ Search

SEARCH · Search NASA

Results for “Pd single atoms”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Pd by Materials Project

Rb4PdRb8Pd3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Rb4Pd clusters and two Rb8Pd3 sheets oriented in the (0, 0, 1) direction. In each Rb4Pd cluster, Rb is bonded in a single-bond geometry to one Pd atom. The Rb–Pd bond length is 3.16 Å. Pd is bonded in a square co-planar geometry to four equivalent Rb atoms. In each Rb8Pd3 sheet, Rb is bonded in a water-like geometry to two Pd atoms. There are one shorter (3.56 Å) and one longer (3.72 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Pd by Materials Project

Ca4Pd is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ca4Pd clusters. Ca is bonded in a single-bond geometry to one Pd atom. The Ca–Pd bond length is 2.70 Å. Pd is bonded in a tetrahedral geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3(NO)16 by Materials Project

Pd(PdN3)2(N2)2(NO2)2(NO3)4 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight nitric acid molecules, four nitrous acid molecules, two palladium molecules, and four PdN3 clusters. In each PdN3 cluster, Pd+2.67+ is bonded in a 1-coordinate geometry to three N+1.50+ atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Pd–N bond length. There are two inequivalent N+1.50+ sites. In the first N+1.50+ site, N+1.50+ is bonded in a single-bond geometry to one Pd+2.67+ atom. In the second N+1.50+ site, N+1.50+ is bonded in a 1-coordinate geometry to one Pd+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd5 by Materials Project

AlPd5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Pd and three equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pd–Pd bond lengths. There are two shorter (2.58 Å) and one longer (2.75 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded to ten Pd and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing PdAl2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.72–2.86 Å. Both Pd–Al bond lengths are 2.83 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Al atoms. There are two shorter (2.58 Å) and one longer (2.70 Å) Pd–Al bond lengths. In the fourth Pd site, Pd is bonded in a distorted single-bond geometry to two equivalent Pd and one Al atom. The Pd–Al bond length is 2.60 Å. In the fifth Pd site, Pd is bonded in a distorted single-bond geometry to three equivalent Pd and one Al atom. The Pd–Al bond length is 2.59 Å. Al is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(NCl3)2 by Materials Project

PdCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.32 Å. Cl1- is bonded in a single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(Br3N)2 by Materials Project

PdBr6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PdBr6 clusters. In each PdBr6 cluster, Pd4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pd–Br bond lengths are 2.47 Å. Br1- is bonded in a single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Selectively Reducing Nitrate into NH 3 in Neutral Media by PdCu Single-Atom Alloy Electrocatalysis

Electrocatalytic nitrate reduction reaction (NO 3 – RR) technology provides a promising solution to recover the nitrate nutrition from wastewater through catalyzing nitrate reduction into value-added NH 3 . However, the selectivity and efficiency of electrocatalysts are frustrated due to the imbalance of *H adsorption (for NO 3 hydrogenation) and unavoidable adjacent *H self-coupling on active sites, resulting in competitive hydrogen evolution reaction (HER). Here, we report a PdCu single-atom alloy (SAA) catalyst that allows isolated Pd sites to produce *H for the hydrogenation process of *NO 3 on neighboring Cu sites, which can restrain the *H self-coupling through extending the distance between two *H and thus effectively suppress competitive HER. Consequently, the PdCu SAA catalyst exhibits an ultrahigh NH 3 Faraday efficiency (FE) of 97.1% with a yield of 15.4 μmol cm –2 h –1 from the electrocatalytic NO 3 – RR in the neutral electrolyte, outperforming most of the reported catalysts. In conclusion, single-crystal experiments and theoretical calculations further prove that the introduction of atomic Pd on the Cu (100) surface could serve as the main active site and greatly decrease the energy barrier of the rate-determining step (RDS) on Cu from ΔG = 0.39 eV (*NOO → *NOOH) to ΔG = 0.10 eV of *NOH → *NHOH on PdCu SAA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on H8Pd(NCl3)2 by Materials Project

(NH4)2PdCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.35 Å. Cl1- is bonded in a single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Pd8 by Materials Project

Pd8Sb3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. There are a spread of Pd–Sb bond distances ranging from 2.67–2.89 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four Sb atoms. All Pd–Pd bond lengths are 2.88 Å. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.88 Å. There are one shorter (2.71 Å) and one longer (2.87 Å) Pd–Sb bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.98–3.22 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Sb atom. The Pd–Sb bond length is 2.57 Å. In the seventh Pd site, Pd is bonded in a distorted single-bond geometry to seven Pd and one Sb atom. All Pd–Pd bond lengths are 3.03 Å. The Pd–Sb bond length is 2.51 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.80–3.31 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Sb site, Sb is bonded in a 1-coordinate geometry to seven Pd atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al11Pd3 by Materials Project

Ce2Pd3Al11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.25–3.54 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.30 Å. There are four shorter (3.22 Å) and eight longer (3.49 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.54 Å) and four longer (2.62 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.55 Å) and four longer (2.57 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ce and four Pd atoms to form a mixture of corner, edge, and face-sharing AlCe2Pd4 tetrahedra. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the fourth Al site, Al is bonded in a distorted water-like geometry to two equivalent Ce and two equivalent Pd atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. The Al–Al bond length is 2.47 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Pd by Materials Project

LiCa2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCa2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ca atoms. Both Li–Ca bond lengths are 3.38 Å. Ca is bonded in a distorted single-bond geometry to one Li and one Pd atom. The Ca–Pd bond length is 2.58 Å. Pd is bonded in a linear geometry to two equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiPd by Materials Project

LiSr2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.56 Å. Sr is bonded in a distorted single-bond geometry to one Li and one Pd atom. The Sr–Pd bond length is 2.72 Å. Pd is bonded in a linear geometry to two equivalent Sr atoms.

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↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.62 Å. Both Pd–N bond lengths are 1.87 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.65 Å. Both Cu–N bond lengths are 1.87 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.65 Å. There is one shorter (1.81 Å) and one longer (1.92 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.87 Å. In the fourth Cu site, Cu is bonded in a distorted single-bond geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Pd atoms. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

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 Ti2HPd by Materials Project

Ti2PdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.86 Å. All Ti–H bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to four equivalent Pd and one H atom. All Ti–Pd bond lengths are 2.79 Å. The Ti–H bond length is 1.91 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Ti atoms to form distorted PdTi8 cuboctahedra that share corners with eight equivalent HTi5Pd square pyramids, edges with four equivalent PdTi8 cuboctahedra, and faces with four equivalent PdTi8 cuboctahedra. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–H bond lengths are 2.15 Å. H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share corners with four equivalent PdTi8 cuboctahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids.

36 MATERIALS SCIENCE↗