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DOE OSTI2020

Materials Data on Ag2PdO2 by Materials Project

Ag2PdO2 crystallizes in the orthorhombic Immm 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 2.07 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.30 Å) and two longer (2.74 Å) Ag–O bond lengths. O2- is bonded to two equivalent Pd2+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OAg4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPd(CN)6 by Materials Project

PdCd(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd2+ is bonded in an octahedral geometry to six equivalent C+2.33+ atoms. All Pd–C bond lengths are 2.02 Å. Cd2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.34 Å. C+2.33+ is bonded in a linear geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdN2 by Materials Project

PdN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent N1- atoms to form PdN6 octahedra that share corners with twelve equivalent PdN6 octahedra and corners with six equivalent NPd3N tetrahedra. The corner-sharing octahedral tilt angles are 74°. All Pd–N bond lengths are 2.27 Å. N1- is bonded to three equivalent Pd2+ and one N1- atom to form NPd3N tetrahedra that share corners with three equivalent PdN6 octahedra and corners with fifteen equivalent NPd3N tetrahedra. The corner-sharing octahedral tilt angles are 67°. The N–N bond length is 1.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pd by Materials Project

PdSb2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent Sb1- atoms to form PdSb6 octahedra that share corners with twelve equivalent PdSb6 octahedra and corners with six equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Sb bond lengths are 2.72 Å. Sb1- is bonded to three equivalent Pd2+ and one Sb1- atom to form distorted SbSbPd3 trigonal pyramids that share corners with three equivalent PdSb6 octahedra and corners with fifteen equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Pd(S2O7)2 by Materials Project

PdH2(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Pd–O bond distances ranging from 2.24–2.26 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of S–O bond distances ranging from 1.44–1.70 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pd by Materials Project

PdP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent P+0.67- atoms to form PdP6 octahedra that share corners with six equivalent PdP6 octahedra and corners with twelve equivalent PP2Pd2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Pd–P bond lengths are 2.45 Å. P+0.67- is bonded to two equivalent Pd2+ and two equivalent P+0.67- atoms to form PP2Pd2 tetrahedra that share corners with four equivalent PdP6 octahedra, corners with ten equivalent PP2Pd2 tetrahedra, and an edgeedge with one PP2Pd2 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Hg2PdCl8 by Materials Project

PdHg2Tl2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Hg2+ is bonded in a distorted linear geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.23 Å. Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+, one Hg2+, and three equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2P4PdO8 by Materials Project

PdHg2P4O8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a 4-coordinate geometry to four equivalent P3+ atoms. All Pd–P bond lengths are 2.32 Å. Hg1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.69 Å) Hg–O bond lengths. P3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg1+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2P4PdO8 by Materials Project

PdCd2P4O8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a 4-coordinate geometry to four equivalent P+2.50+ atoms. All Pd–P bond lengths are 2.32 Å. Cd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Cd–O bond lengths. P+2.50+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P+2.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiPd by Materials Project

PdTiSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to four equivalent Pd2+ and six equivalent Si4- atoms to form a mixture of distorted corner and face-sharing TiSi6Pd4 tetrahedra. All Ti–Pd bond lengths are 2.55 Å. All Ti–Si bond lengths are 2.94 Å. Pd2+ is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Si4- atoms. All Pd–Si bond lengths are 2.55 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Ti2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiPd by Materials Project

SmPdSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent Pd2+ and six equivalent Si4- atoms to form a mixture of distorted edge and face-sharing SmSi6Pd6 cuboctahedra. All Sm–Pd bond lengths are 3.14 Å. All Sm–Si bond lengths are 3.14 Å. Pd2+ is bonded in a trigonal planar geometry to six equivalent Sm2+ and three equivalent Si4- atoms. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Sm2+ and three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pd2O7 by Materials Project

Pd2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 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 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd2Se3 by Materials Project

Pd2TlSe3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six equivalent Se+1.67- atoms to form edge-sharing PdSe6 octahedra. All Pd–Se bond lengths are 2.55 Å. In the second Pd2+ site, Pd2+ is bonded to two equivalent Tl1+ and four equivalent Se+1.67- atoms to form edge-sharing PdTl2Se4 octahedra. Both Pd–Tl bond lengths are 3.06 Å. All Pd–Se bond lengths are 2.50 Å. Tl1+ is bonded in a 6-coordinate geometry to three equivalent Pd2+ and three equivalent Se+1.67- atoms. All Tl–Se bond lengths are 3.38 Å. Se+1.67- is bonded in a 4-coordinate geometry to three Pd2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te4Pd3 by Materials Project

Pd3Sb2Te4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.78 Å. In the second Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the third Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.73–2.80 Å. In the fourth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the fifth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the sixth Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the seventh Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eighth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the ninth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the tenth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eleventh Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. In the twelfth Pd2+ site, Pd2+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. There are eight inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the second Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the third Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fourth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fifth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the sixth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the seventh Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.93 Å. In the eighth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.97 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.98 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.99 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 3.00 Å. In the fifth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the sixth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the seventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eighth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the ninth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the tenth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eleventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the twelfth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 tetrahedra. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2PdSe2 by Materials Project

PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.60 Å. 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 2.53 Å. In the third Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.70 Å. Ni1+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Pd2+ and four equivalent Ni1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Pd3Se4 by Materials Project

Cu2Pd3Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.53 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Pd–Se bond lengths. Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.88 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pd2+ and one Cu1+ atom to form distorted corner-sharing SeCuPd3 tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Pd2+ and three equivalent Cu1+ 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 3-coordinate geometry to one Pd2+ and two equivalent Te2- atoms. The K–Pd bond length is 3.07 Å. Both K–Te bond lengths are 3.53 Å. Pd2+ is bonded to two equivalent K1+ and four equivalent Te2- atoms to form edge-sharing PdK2Te4 octahedra. All Pd–Te bond lengths are 2.67 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd2(RhS)15 by Materials Project

Pd2(RhS)15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.31–2.36 Å. In the second Rh site, Rh is bonded to one Pd and four equivalent S atoms to form distorted corner-sharing RhPdS4 square pyramids. The Rh–Pd bond length is 2.64 Å. All Rh–S bond lengths are 2.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to two equivalent Rh and four equivalent S atoms. All Pd–S bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent S atoms. All Pd–S bond lengths are 2.43 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom.

36 MATERIALS SCIENCE↗