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DOE OSTI2020

Materials Data on Th(SiPd)2 by Materials Project

Th(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.21 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

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Materials Data on Eu(PPd)2 by Materials Project

EuPd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent P3- atoms to form EuP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent EuP8 hexagonal bipyramids. All Eu–P bond lengths are 3.17 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent EuP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.50 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.22 Å.

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Materials Data on Np(SiPd)2 by Materials Project

Np(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np4+ is bonded to eight equivalent Si4- atoms to form NpSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent NpSi8 hexagonal bipyramids. All Np–Si bond lengths are 3.11 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent NpSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.32 Å.

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Materials Data on Yb(PPd)2 by Materials Project

YbPd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 3.12 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.16 Å.

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Materials Data on Nd(PPd)2 by Materials Project

Nd(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent P3- atoms to form NdP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent NdP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent NdP8 hexagonal bipyramids. All Nd–P bond lengths are 3.15 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent NdP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent NdP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.49 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.26 Å.

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Materials Data on Sm(PPd)2 by Materials Project

Sm(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent P3- atoms to form SmP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent SmP8 hexagonal bipyramids. All Sm–P bond lengths are 3.13 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent SmP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.48 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.23 Å.

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Materials Data on Ba2Ca(PdO2)3 by Materials Project

Ba2Ca(PdO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.87 Å) and two longer (3.26 Å) Ba–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.46 Å) Ca–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 O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 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 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Ca2+, and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2CaPd2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Pd2+ atoms.

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Materials Data on Na2PdF4 by Materials Project

Na2PdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Na–F bond distances ranging from 2.29–2.49 Å. Pd2+ is bonded in a square co-planar geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Na1+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing FNa3Pd trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Pd2+ atom to form a mixture of edge and corner-sharing FNa3Pd tetrahedra.

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Materials Data on KPPdS4 by Materials Project

KPdPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–S 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 S2- atoms. All Pd–S bond lengths are 2.35 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 2.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Pd2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2PPd trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Pd2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2PPd trigonal pyramids.

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Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.

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Materials Data on Cs2PdCl4 by Materials Project

Cs2PdCl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.61 Å) and four longer (3.62 Å) Cs–Cl bond lengths. Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Pd square pyramids. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Pd square pyramids.

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Materials Data on RbAlPdF6 by Materials Project

RbPdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.14 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with two equivalent PdF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Pd–F bond distances ranging from 2.16–2.25 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There is two shorter (1.82 Å) and four longer (1.83 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Pd2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Pd2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Pd2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.

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Materials Data on Cs2Sb2Pd by Materials Project

Cs2PdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Sb2- atoms. There are two shorter (3.86 Å) and four longer (4.28 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Pd2+ and six equivalent Sb2- atoms. Both Cs–Pd bond lengths are 3.56 Å. There are two shorter (3.97 Å) and four longer (4.04 Å) Cs–Sb bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Sb2- atoms. All Pd–Sb bond lengths are 2.70 Å. Sb2- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd2+, and one Sb2- atom. The Sb–Sb bond length is 2.80 Å.

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Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.43 Å) and four longer (3.50 Å) Ba–As bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.67 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.57 Å) and one longer (2.65 Å) Pd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, five Pd2+, and one As3- atom. The As–As bond length is 2.81 Å.

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Materials Data on NaLu(Pd3O4)2 by Materials Project

LuNaPd6O8 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.66 Å. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Lu–O bond lengths are 2.38 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids.

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Materials Data on NaDy(Pd3O4)2 by Materials Project

NaDy(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.62 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Dy–O bond lengths are 2.42 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids.

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Materials Data on NaHo(Pd3O4)2 by Materials Project

NaHo(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.63 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ho–O bond lengths are 2.42 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on NaYb(Pd3O4)2 by Materials Project

NaYb(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.57 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids. All O–Pd bond lengths are 2.05 Å. In the third O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids. All O–Pd bond lengths are 2.05 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids.

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