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DOE OSTI2020

Materials Data on CaP2PdO7 by Materials Project

CaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 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 CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Pd2+, and one P5+ atom.

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Materials Data on NdPd3S4 by Materials Project

NdPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Nd–S bond lengths are 2.93 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. S2- is bonded to two equivalent Nd2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing SNd2Pd3 trigonal bipyramids.

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Materials Data on EuPd3S4 by Materials Project

EuPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Eu–S bond lengths are 2.92 Å. 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 to two equivalent Eu2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing SEu2Pd3 trigonal bipyramids.

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Materials Data on LaPd3S4 by Materials Project

LaPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All La–S bond lengths are 2.94 Å. 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 to two equivalent La2+ and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing SLa2Pd3 trigonal bipyramids.

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Materials Data on SrPd3O4 by Materials Project

SrPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. 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 to two equivalent Sr2+ and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing OSr2Pd3 trigonal bipyramids.

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Materials Data on SmPd3S4 by Materials Project

SmPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Sm–S bond lengths are 2.92 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. S2- is bonded to two equivalent Sm2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing SSm2Pd3 trigonal bipyramids.

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Materials Data on BaP2PdO7 by Materials Project

BaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. 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. 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 BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–58°. 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 3-coordinate geometry to one Ba2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Pd2+, and one P5+ atom.

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Materials Data on Cs2PdC2 by Materials Project

Cs2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. All Cs–C bond lengths are 3.36 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.02 Å. C2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Pd2+, and one C2- atom. The C–C bond length is 1.27 Å.

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Materials Data on LiAlPdF6 by Materials Project

LiPdAlF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–F bond lengths are 2.03 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. All Pd–F bond lengths are 2.23 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Pd2+, and one Al3+ atom.

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Materials Data on NaPPdS4 by Materials Project

NaPdPS4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Na–S bond lengths are 3.15 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.36 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. S2- is bonded to two equivalent Na1+, one Pd2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SNa2PPd trigonal pyramids.

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Materials Data on Eu(AsPd)2 by Materials Project

EuPd2As2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.33–3.49 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.58 Å. In the second Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom. The As–As bond length is 2.57 Å. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom.

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Materials Data on Lu2PdO4 by Materials Project

Lu2PdO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pd2 tetrahedra.

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Materials Data on BaSi3Pd by Materials Project

BaPdSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.44 Å. Pd2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.48 Å) and one longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Pd2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Pd2+, and two equivalent Si+1.33- atoms.

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Materials Data on PdPt by Materials Project

PtPd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Pd2+ atoms to form a mixture of edge, corner, and face-sharing PtPd6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. All Pt–Pd bond lengths are 2.80 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Pd2+ atoms to form PtPd6Pt10 cuboctahedra that share corners with twelve PtPd6Pt6 cuboctahedra, edges with sixteen PtPd6Pt6 cuboctahedra, and faces with sixteen equivalent PtPd6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–5.58 Å. All Pt–Pd bond lengths are 2.80 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. In the second Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the third Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Pd–Pt bond lengths are 2.80 Å.

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Materials Data on Nd(AsPd)2 by Materials Project

Nd(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Nd–As bond lengths are 3.29 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.52 Å.

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Materials Data on Ca2PdWO6 by Materials Project

Ca2WPdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent PdO6 octahedra. All Ca–O bond lengths are 2.88 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.93 Å. Pd2+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one W6+, and one Pd2+ atom.

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Materials Data on Pr(PdO2)2 by Materials Project

Pr(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Pr–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Pr4+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Pd2 tetrahedra.

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Materials Data on U(PdS2)2 by Materials Project

UPd2S4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.78 Å) and four longer (2.87 Å) U–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. S2- is bonded to two equivalent U4+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing SU2Pd2 tetrahedra.

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