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DOE OSTI2020

Materials Data on Pd(NCl)2 by Materials Project

Pd(NCl)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pd(NCl)2 ribbon oriented in the (0, 1, 0) direction. Pd2+ is bonded in a 4-coordinate geometry to two N and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Pd–N bond length. There are one shorter (2.50 Å) and one longer (2.53 Å) Pd–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in an L-shaped geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.69 Å. In the second N site, N is bonded in a bent 120 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Pd2+ and one N atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one N atom.

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Materials Data on SrP2PdO7 by Materials Project

SrPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 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 SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 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 1.49–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ 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 Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Pd2+, and one P5+ atom.

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Materials Data on BaPdF4 by Materials Project

BaPdF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.72 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom.

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Materials Data on CaPdF4 by Materials Project

CaPdF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.41 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.02 Å. F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.

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Materials Data on CsPdCl3 by Materials Project

CsPdCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–3.91 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pd2+ atom.

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Materials Data on CsPd2Cl5 by Materials Project

CsPd2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.17 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Cs1+ and two equivalent Pd2+ atoms.

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Materials Data on UAs2Pd by Materials Project

UPdAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.92 Å) and four longer (3.01 Å) U–As bond lengths. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.70 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent As3- atoms. All As–As bond lengths are 2.83 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent U4+ and four equivalent Pd2+ atoms.

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Materials Data on CeSb2Pd by Materials Project

CePdSb2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one CePdSb2 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.50- atom. The Ce–Pd bond length is 2.29 Å. The Ce–Sb bond length is 2.80 Å. Pd2+ is bonded in a linear geometry to one Ce3+ and one Sb+2.50- atom. The Pd–Sb bond length is 2.52 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to one Ce3+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.71 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Sb+2.50- atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Pd2+ atoms.

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Materials Data on Pd(Se3Cl)2 by Materials Project

Pd(Se3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Pd(Se3Cl)2 sheet oriented in the (-1, 0, 2) direction. Pd2+ is bonded in a square co-planar geometry to two equivalent Se and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Cl bond lengths are 2.33 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a square co-planar geometry to two Se and two equivalent Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Se–Se bond lengths. There are one shorter (3.07 Å) and one longer (3.48 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.42 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one Pd2+ and two Se atoms. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Se atoms.

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Materials Data on PdN2 by Materials Project

PdN2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdN2 ribbons oriented in the (0, 1, 0) direction. Pd2+ is bonded in a linear geometry to two equivalent N1- atoms. Both Pd–N bond lengths are 1.94 Å. N1- is bonded in a linear geometry to one Pd2+ and one N1- atom. The N–N bond length is 1.14 Å.

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Materials Data on LiGaPdF6 by Materials Project

LiPdGaF6 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 GaF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–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 LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Pd–F bond lengths are 2.23 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Pd2+, and one Ga3+ atom.

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Materials Data on H8PdC2NCl3 by Materials Project

PdCl3(CH3)2NH2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two PdCl3 ribbons oriented in the (0, 0, 1) direction. In each PdCl3 ribbon, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Pd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pd2+ atoms.

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Materials Data on K2HgPdF6 by Materials Project

K2PdHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.16 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.17 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.30 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Pd2+, and one Hg2+ atom.

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Materials Data on Rb2CuPdF6 by Materials Project

Rb2PdCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 3.00 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.18 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Pd2+, and one Cu2+ atom.

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Materials Data on BaPdCl4 by Materials Project

BaPdCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.26 Å. Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pd2+ atom.

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Materials Data on BaSb2Pd by Materials Project

BaPdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.66–3.74 Å. Pd2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are one shorter (2.70 Å) and four longer (2.76 Å) Pd–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 1-coordinate geometry to six equivalent Ba2+, one Pd2+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms.

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Materials Data on Na2PdCl4 by Materials Project

Na2PdCl4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.84–2.88 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one Pd2+ atom.

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Materials Data on CoPPd by Materials Project

CoPdP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Co1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. Pd2+ is bonded in a 1-coordinate geometry to five equivalent P3- atoms. There are one shorter (2.35 Å) and four longer (2.72 Å) Pd–P bond lengths. P3- is bonded in a 9-coordinate geometry to four equivalent Co1+ and five equivalent Pd2+ atoms.

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