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DOE OSTI2020

Materials Data on PdSe by Materials Project

PdSe crystallizes in the tetragonal P4_2/m 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 four equivalent Se2- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.47 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. Se2- is bonded to four Pd2+ atoms to form a mixture of distorted edge and corner-sharing SePd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPdSe3 by Materials Project

UPdSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.80–3.09 Å. Pd2+ is bonded to six Se2- atoms to form corner-sharing PdSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Pd–Se bond distances ranging from 2.55–2.89 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to two equivalent U4+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2PdO4 by Materials Project

Nd2PdO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.21–2.90 Å. Pd2+ is bonded to six O2- atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.47 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ONd4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Nd3+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Superstructures and Superconductivity Linked with Pd Intercalation in Nb 2 Pd x Se 5

Single crystals of Nb 2 Pd x Se 5 have been grown covering a broad range of palladium stoichiometries, from x = 0.68 to x = 0.95 (Pd2 occupancies 0.36 and 0.90 respectively). Miscibility gaps in the Pd stoichiometry range are related to superstructures resulting from staged filling and ordering of the partially filled Pd atom site (Pd2, Wyckoff site 2a). For Pd2 near 1/2 occupancy, a superstructure based on an incommensurate occupation wave with modulation along the monoclinic b-axis is identified. Here, a superconducting dome is found for Pd2 occupancies above 0.58, with maximum Tc for Pd2 occupancy of approximately 2/3. DFT calculations for the fully and 1/2 occupied Pd2 site show that Nb 2 Pd x Se 5 can be considered an intercalation compound for Pd2 occupancy above the minimum required for structural stability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on YbSiPd by Materials Project

YbPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to six equivalent Si4- atoms. There are a spread of Yb–Si bond distances ranging from 3.03–3.30 Å. Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.52–2.57 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Yb2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2PdCl10 by Materials Project

PdTe2Cl10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdTe2Cl10 clusters. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Pd–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.34–2.86 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.34–3.34 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pd2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Pd2+ and two Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Pd2+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a water-like geometry to one Pd2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdO2 by Materials Project

K2PdO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.80 Å) and two longer (3.13 Å) K–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded in a 2-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPd2 by Materials Project

Pd2Si crystallizes in the hexagonal P-62m space group. The structure is two-dimensional and consists of one Pd3Si ribbon oriented in the (0, 0, 1) direction and one Pd3Si2 sheet oriented in the (0, 0, 1) direction. In the Pd3Si ribbon, Pd2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. Both Pd–Si bond lengths are 2.39 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms. In the Pd3Si2 sheet, Pd2+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. Both Pd–Si bond lengths are 2.37 Å. Si4- is bonded in a distorted trigonal planar geometry to three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSiPd by Materials Project

SrPdSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are one shorter (3.32 Å) and three longer (3.36 Å) Sr–Si bond lengths. Pd2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pd–Si bond lengths are 2.37 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Sr2+ and three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuSiPd by Materials Project

EuPdSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are three shorter (3.32 Å) and one longer (3.33 Å) Eu–Si bond lengths. Pd2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pd–Si bond lengths are 2.36 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Eu2+ and three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSb2Pd by Materials Project

TbPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.30 Å) Tb–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdSe2 by Materials Project

K2PdSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.42 Å) and four longer (3.44 Å) K–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSb2Pd by Materials Project

LaPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.39 Å) and four longer (3.41 Å) La–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.23 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSb2Pd by Materials Project

SmPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Sm–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te2Pd by Materials Project

Rb2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are two shorter (3.71 Å) and four longer (3.79 Å) Rb–Te bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pd–Te bond lengths are 2.69 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PdSe2 by Materials Project

Rb2PdSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.55 Å) and four longer (3.56 Å) Rb–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Te2Pd by Materials Project

K2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are two shorter (3.59 Å) and four longer (3.68 Å) K–Te bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pd–Te bond lengths are 2.69 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdS2 by Materials Project

K2PdS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) K–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗