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DOE OSTI2020

Materials Data on K2PdF4 by Materials Project

K2PdF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pd2+ atom.

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DOE OSTI2020

Materials Data on KPd2F5 by Materials Project

KPd2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.78–2.98 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pd–F bond distances ranging from 2.19–2.22 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Pd2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pd2+ atoms.

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Materials Data on CsPd2F5 by Materials Project

CsPd2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.37 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. In the second Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPd2F5 by Materials Project

RbPd2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.29 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pd–F bond lengths are 2.20 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Pd3Se4 by Materials Project

Cs2Pd3Se4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.04 Å. There are two 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 2.50 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 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Pd3S4 by Materials Project

Rb2Pd3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.54–3.72 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2Pd3Se4 by Materials Project

K2Pd3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.61–3.76 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.48 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 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Pd3Se4 by Materials Project

Rb2Pd3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.76–3.82 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar 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 2.50 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pd2+ atoms.

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Materials Data on Eu(SbPd)2 by Materials Project

EuPd2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.52 Å) and four longer (3.63 Å) Eu–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.70 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.62 Å) and four longer (2.71 Å) Pd–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Eu2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Eu2+ and five Pd2+ atoms.

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Materials Data on Cs2Pd3S4 by Materials Project

Cs2Pd3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.81 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pd2+ atoms.

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Materials Data on Sr(SbPd)2 by Materials Project

Sr(PdSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.56 Å) and four longer (3.66 Å) Sr–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2Pd3S4 by Materials Project

K2Pd3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.67 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Si5Pd3 by Materials Project

Sm2Pd3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 3.07–3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.51 Å) and two longer (2.64 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Pd–Si bond distances ranging from 2.41–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Sm3+, three Pd2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pd2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Pd3S4 by Materials Project

Rb2Pd3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.64–3.71 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pd3O4 by Materials Project

Na2Pd3O4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.39 Å) and two longer (2.80 Å) Na–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd2+ site, 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 6-coordinate geometry to three equivalent Na1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPdO2 by Materials Project

PdAgO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six O2- atoms to form edge-sharing PdO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.79 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pd2+ and two equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to two equivalent Pd2+ and two Ag2+ atoms to form a mixture of edge and corner-sharing OAg2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on PdPtF6 by Materials Project

PtPdF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Pt–F bond lengths are 1.98 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Pd–F bond lengths are 2.18 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPdF6 by Materials Project

ZrPdF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zr–F bond lengths are 2.04 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Pd–F bond lengths are 2.19 Å. F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Pd2+ atom.

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