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DOE OSTI2020

Materials Data on NbTe5Pd by Materials Project

NbPdTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbPdTe5 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.95 Å. Pd2+ is bonded to six Te+0.80- atoms to form edge-sharing PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.71–2.78 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Nb2+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms.

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DOE OSTI2020

Materials Data on PdSCl by Materials Project

PdSCl is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.41 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.42 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.14 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSCl by Materials Project

PdSCl is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Pd2+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThPdO3 by Materials Project

ThPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Th–O bond lengths are 2.86 Å. Pd2+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Pd2+ atoms.

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Materials Data on Pd3Se2S by Materials Project

Pd3Se2S crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.50 Å. Both Pd–S bond lengths are 2.35 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.48 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Pd–Se bond lengths. Se2- is bonded to four Pd2+ atoms to form distorted SePd4 tetrahedra that share corners with four equivalent SPd4 tetrahedra, corners with six equivalent SePd4 tetrahedra, and an edgeedge with one SePd4 tetrahedra. S2- is bonded to four Pd2+ atoms to form distorted SPd4 tetrahedra that share corners with two equivalent SPd4 tetrahedra, corners with eight equivalent SePd4 tetrahedra, and an edgeedge with one SPd4 tetrahedra.

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Materials Data on UPdO3 by Materials Project

UPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.11 Å. Pd2+ is bonded to twelve equivalent O2- atoms to form PdO12 cuboctahedra that share corners with twelve equivalent PdO12 cuboctahedra, faces with six equivalent PdO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All Pd–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent U4+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2PdSe6 by Materials Project

Ta2PdSe6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdSe6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb2PdS6 by Materials Project

Nb2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2PdS6 sheet oriented in the (2, 0, -1) direction. Nb5+ is bonded to seven S2- atoms to form a mixture of distorted edge and face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.63 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom.

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DOE OSTI2020

Materials Data on PdBr2 by Materials Project

PdBr2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdBr2 ribbons oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSe2O5 by Materials Project

PdSe2O5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdSe2O5 ribbons oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GePdS3 by Materials Project

PdGeS3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two PdGeS3 ribbons oriented in the (0, 1, 0) direction. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.25–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSeO3 by Materials Project

PdSeO3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one PdSeO3 sheet oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSeO3 by Materials Project

PdSeO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one PdSeO3 sheet oriented in the (0, 0, 1) direction. 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.84 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdCl2 by Materials Project

PdCl2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two PdCl2 ribbons oriented in the (1, 0, 0) direction. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2PdS6 by Materials Project

Ta2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdS6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven S2- atoms to form a mixture of distorted face and edge-sharing TaS7 pentagonal bipyramids. There are six shorter (2.50 Å) and one longer (2.62 Å) Ta–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdCl2 by Materials Project

PdCl2 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of two PdCl2 ribbons oriented in the (0, 1, 0) direction. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdCl2 by Materials Project

PdCl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PdCl2 sheet oriented in the (1, 0, 0) direction. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSiPd by Materials Project

ScPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 square pyramids that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent PdSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent PdSi4 tetrahedra. All Sc–Si bond lengths are 2.88 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent PdSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Pd2+ atoms.

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