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DOE OSTI2020

Materials Data on P2PdPbO7 by Materials Project

PdPbP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.53–2.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–59°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+, one Pb2+, and one P5+ atom.

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DOE OSTI2020

Materials Data on HgP2PdO7 by Materials Project

PdHgP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Pd–O bond lengths. Hg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+, one Hg2+, and one P5+ atom.

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DOE OSTI2020

Materials Data on HgP2(PdO4)2 by Materials Project

HgP2(PdO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Hg–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Hg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PdCl5 by Materials Project

PdTl3Cl5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.34 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.03–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.77 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms.

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Materials Data on Tl3PdBr5 by Materials Project

PdTl3Br5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pd–Br bond distances ranging from 2.46–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.16–3.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.94 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.36–4.03 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to one Pd2+ and five Tl1+ atoms.

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Materials Data on PdN by Materials Project

PdN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent N2- atoms to form corner-sharing PdN4 tetrahedra. All Pd–N bond lengths are 2.06 Å. N2- is bonded to four equivalent Pd2+ atoms to form corner-sharing NPd4 tetrahedra.

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Materials Data on PdN by Materials Project

PdN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent N2- atoms to form corner-sharing PdN4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.11 Å) Pd–N bond lengths. N2- is bonded to four equivalent Pd2+ atoms to form corner-sharing NPd4 tetrahedra.

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Materials Data on Pd(PbCl3)2 by Materials Project

Pd(PbCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Pd–Cl bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.86–3.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and two equivalent Pb2+ atoms.

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Materials Data on Pd(PbBr3)2 by Materials Project

Pd(PbBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six Br1- atoms to form distorted corner-sharing PdBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Pd–Br bond distances ranging from 2.47–3.35 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.01–3.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Pd2+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and two equivalent Pb2+ atoms.

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Materials Data on NiAsPd by Materials Project

PdNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five As3- atoms to form distorted PdAs5 square pyramids that share corners with ten equivalent PdAs5 square pyramids, corners with six equivalent NiAs4 tetrahedra, edges with six equivalent PdAs5 square pyramids, and edges with six equivalent NiAs4 tetrahedra. There are one shorter (2.53 Å) and four longer (2.67 Å) Pd–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six equivalent PdAs5 square pyramids, corners with ten equivalent NiAs4 tetrahedra, edges with six equivalent PdAs5 square pyramids, and edges with two equivalent NiAs4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.46 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted trigonal planar geometry to six equivalent Pd2+ and three equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2PdO4 by Materials Project

PdBi2O4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.74 Å. O2- is bonded in a 4-coordinate geometry to one Pd2+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2PdO4 by Materials Project

PdBi2O4 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.26 Å) Bi–O bond lengths. O2- is bonded in a 3-coordinate geometry to one Pd2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2PdO6 by Materials Project

PdAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Pd–O bond lengths are 2.27 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent PdO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPdF4 by Materials Project

PdCdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are two shorter (2.21 Å) and four longer (2.24 Å) Pd–F bond lengths. Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent CdF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are four shorter (2.27 Å) and two longer (2.31 Å) Cd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Pd2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdC by Materials Project

PdC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent C2- atoms to form corner-sharing PdC4 tetrahedra. All Pd–C bond lengths are 2.05 Å. C2- is bonded to four equivalent Pd2+ atoms to form corner-sharing CPd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Te2PdPb2(ClO3)2 by Materials Project

PdPb2Te2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.79 Å. There are one shorter (3.31 Å) and one longer (3.38 Å) Pb–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ag2P2PdO7 by Materials Project

PdAg2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.76 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, two equivalent Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PdO by Materials Project

PdO crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OPd4 tetrahedra.

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