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DOE OSTI2020

Materials Data on NaEr(Pd3O4)2 by Materials Project

NaEr(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. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Er–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 four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids.

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Materials Data on NaTm(Pd3O4)2 by Materials Project

NaTm(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. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Tm–O bond lengths are 2.40 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 Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids.

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Materials Data on NaY(Pd3O4)2 by Materials Project

NaY(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 2.61 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 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 Y3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Y3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Y3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYPd3 trigonal bipyramids.

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Materials Data on BaPdS2 by Materials Project

BaPdS2 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 S2- atoms. All Ba–S bond lengths are 3.25 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.42 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing SBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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Materials Data on CsAlPdF6 by Materials Project

CsPdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.64 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 48–58°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pd–F bond lengths. 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 16–48°. There is four shorter (1.82 Å) and two longer (1.84 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 two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Cs1+ and two equivalent Pd2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Al3+ atoms.

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Materials Data on CsNiPdF5 by Materials Project

CsNiPdF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.45 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ni–F bond lengths are 2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ni2+ atoms.

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Materials Data on Pd(Se3Br)2 by Materials Project

PdSe6(Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one PdSe6 ribbon oriented in the (0, -1, 1) direction. In the PdSe6 ribbon, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Pd2+ and two Se2- atoms. The Se–Se bond length is 2.43 Å. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Se2- atoms.

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Materials Data on K2Pd(NO3)4 by Materials Project

K2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.49 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.

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Materials Data on ThB2Pd2C by Materials Project

ThPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Th–C bond lengths are 2.73 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B3- atoms.

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Materials Data on RbCuPdF5 by Materials Project

RbPdCuF5 crystallizes in the orthorhombic Pnma 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 2.87–3.34 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Pd–F bond lengths. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cu–F bond distances ranging from 1.98–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two equivalent Cu2+ atoms.

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Materials Data on CeB2Pd2C by Materials Project

CePd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.71 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.26 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.48 Å. C2- is bonded in a distorted linear geometry to four equivalent Ce4+ and two equivalent B3- atoms.

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Materials Data on Tc3Pd by Materials Project

Tc3Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.75 Å) Tc–Tc bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with eighteen equivalent TcTc9Pd3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.75 Å. All Tc–Pd bond lengths are 2.79 Å. Pd2+ is bonded in a 12-coordinate geometry to six equivalent Tc+0.67- atoms.

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Materials Data on La3(SiPd)4 by Materials Project

La3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.24 Å) and four longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded to eight equivalent Si4- atoms to form a mixture of edge and face-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Pd–Si bond lengths are 2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La+2.67+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six La+2.67+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

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Materials Data on Sm(AsPd)2 by Materials Project

Sm(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent As3- atoms to form SmAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent SmAs8 hexagonal bipyramids. All Sm–As bond lengths are 3.27 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent SmAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.50 Å.

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Materials Data on La(AsPd)2 by Materials Project

LaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded to eight equivalent As3- atoms to form LaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent LaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent LaAs8 hexagonal bipyramids. All La–As bond lengths are 3.34 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent LaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent LaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.57 Å. As3- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.54 Å.

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Materials Data on Eu(AsPd)2 by Materials Project

EuPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. All Eu–As bond lengths are 3.34 Å. Pd2+ is bonded to four equivalent 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. All Pd–As bond lengths are 2.56 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.51 Å.

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Materials Data on USb2Pd by Materials Project

UPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.27 Å) U–Sb bond lengths. 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 2.78 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.09 Å.

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Materials Data on U2Sb4Pd by Materials Project

U2PdSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.27 Å) U–Sb bond lengths. Pd2+ is bonded to four equivalent Sb3- atoms to form corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.67 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four equivalent U5+ and two equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.09 Å.

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