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DOE OSTI2020

Materials Data on HgAsPd5 by Materials Project

Pd5HgAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Hg bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Hg, and two equivalent As atoms. There are four shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Hg bond lengths are 2.92 Å. Both Pd–As bond lengths are 2.52 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3Se2 by Materials Project

Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPPd5 by Materials Project

Pd5AgP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Ag atoms to form distorted PdAg4Pd8 cuboctahedra that share corners with four equivalent PdAg4Pd8 cuboctahedra, faces with four equivalent PdAg4Pd8 cuboctahedra, and faces with four equivalent AgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Ag bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Ag, and two equivalent P atoms. There are one shorter (2.80 Å) and four longer (2.81 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.89 Å. Both Pd–P bond lengths are 2.43 Å. Ag is bonded to twelve Pd atoms to form AgPd12 cuboctahedra that share corners with four equivalent AgPd12 cuboctahedra, faces with four equivalent PdAg4Pd8 cuboctahedra, and faces with four equivalent AgPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al3GaPd4 by Materials Project

La2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.34 Å) and four longer (3.39 Å) La–Pd bond lengths. Both La–Ga bond lengths are 3.36 Å. There are two shorter (3.36 Å) and four longer (3.40 Å) La–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.59 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Pd–Al bond lengths. Ga is bonded to four equivalent La and four equivalent Pd atoms to form distorted GaLa4Pd4 tetrahedra that share edges with four equivalent GaLa4Pd4 tetrahedra and faces with four equivalent AlLa4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and four equivalent Pd atoms to form distorted AlLa4Pd4 tetrahedra that share edges with four equivalent AlLa4Pd4 tetrahedra and faces with four equivalent GaLa4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Pd4 by Materials Project

Th3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Th–Pd bond distances ranging from 2.90–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Th and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Th and three equivalent Pd atoms. There are one shorter (2.96 Å) and two longer (3.03 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Pd4 by Materials Project

La3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of La–Pd bond distances ranging from 2.97–3.46 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent La and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.94 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent La and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent La and three equivalent Pd atoms. There are one shorter (2.99 Å) and two longer (3.09 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2In2CuPd3 by Materials Project

Mn2Pd3CuIn2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Cu atoms. There are a spread of Mn–Pd bond distances ranging from 2.75–2.79 Å. All Mn–Cu bond lengths are 2.75 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to seven Pd and one Cu atom. There are a spread of Mn–Pd bond distances ranging from 2.75–2.79 Å. The Mn–Cu bond length is 2.76 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.76 Å) and one longer (2.79 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.75 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.76 Å) and one longer (2.79 Å) Pd–In bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.75 Å) and one longer (2.76 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Cu atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to seven Pd and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight equivalent CuCu4Sn4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Pd5 by Materials Project

Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Ti–Pd bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (2.64 Å) and one longer (2.70 Å) Ti–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. There are eight shorter (2.77 Å) and two longer (2.97 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Ti and one Pd atom. In the third Pd site, Pd is bonded in a distorted single-bond geometry to one Ti and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.38 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Pd–Bi bond distances ranging from 2.77–3.15 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. S is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17(SiPd2)4 by Materials Project

Al17(Pd2Si)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Pd–Al bond distances ranging from 2.56–2.78 Å. The Pd–Si bond length is 2.65 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to eight Al and two equivalent Si atoms. There are a spread of Pd–Al bond distances ranging from 2.55–3.01 Å. There are one shorter (2.59 Å) and one longer (2.65 Å) Pd–Si bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pd atoms to form distorted corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd and two equivalent Si atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Al–Si bond lengths. In the third Al site, Al is bonded to four Pd atoms to form a mixture of distorted corner and edge-sharing AlPd4 tetrahedra. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd and one Si atom. The Al–Si bond length is 2.93 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to four Pd and two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.78 Å) Al–Si bond lengths. Si is bonded in a 9-coordinate geometry to three Pd, five Al, and one Si atom. The Si–Si bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd3Pb2 by Materials Project

Pd3Pb2As crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four Pd, four equivalent Pb, and two equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.16 Å. There are a spread of Pd–Pb bond distances ranging from 2.81–3.36 Å. There are one shorter (2.54 Å) and one longer (2.58 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Pd, four equivalent Pb, and two equivalent As atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Pd–Pb bond lengths. There are one shorter (2.50 Å) and one longer (2.64 Å) Pd–As bond lengths. Pb is bonded in a 5-coordinate geometry to six Pd atoms. As is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Pd7 by Materials Project

Ga3Pd7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Ga atoms. There are two shorter (2.55 Å) and two longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.96 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ga atoms. There are two shorter (2.59 Å) and one longer (2.61 Å) Pd–Ga bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to eight Pd atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd2 by Materials Project

SbPd2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pd–Sb bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.71–2.87 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.67–2.72 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.66–2.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3 by Materials Project

Pd3Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Pd and five Te atoms. There are two shorter (2.93 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are one shorter (2.66 Å) and four longer (2.85 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Pd and five Te atoms. There are one shorter (2.96 Å) and two longer (3.17 Å) Pd–Pd bond lengths. There are three shorter (2.75 Å) and two longer (2.91 Å) Pd–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeScPd6 by Materials Project

CeScPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent ScPd12 cuboctahedra, edges with eight equivalent PdSc4Pd8 cuboctahedra, faces with two equivalent ScPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are four shorter (2.89 Å) and eight longer (2.92 Å) Ce–Pd bond lengths. Sc is bonded to twelve Pd atoms to form ScPd12 cuboctahedra that share corners with four equivalent ScPd12 cuboctahedra, corners with eight equivalent CePd12 cuboctahedra, faces with two equivalent CePd12 cuboctahedra, faces with four equivalent ScPd12 cuboctahedra, and faces with four equivalent PdSc4Pd8 cuboctahedra. There are eight shorter (2.85 Å) and four longer (2.89 Å) Sc–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded to four equivalent Sc and eight equivalent Pd atoms to form distorted PdSc4Pd8 cuboctahedra that share corners with four equivalent PdSc4Pd8 cuboctahedra, edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent ScPd12 cuboctahedra, and faces with four equivalent PdSc4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce, two equivalent Sc, and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCePd6 by Materials Project

CeLaPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCe4Pd8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.97 Å) Ce–Pd bond lengths. La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent LaPd12 cuboctahedra, corners with eight equivalent CePd12 cuboctahedra, edges with eight equivalent PdCe4Pd8 cuboctahedra, faces with two equivalent CePd12 cuboctahedra, and faces with four equivalent LaPd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.02 Å) La–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and eight equivalent Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share corners with four equivalent PdCe4Pd8 cuboctahedra, edges with eight equivalent LaPd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce, two equivalent La, and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pd5F12 by Materials Project

Na3Pd5F12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.46–2.71 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two equivalent PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–F bond distances ranging from 2.27–2.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent F atoms. All Pd–F bond lengths are 2.04 Å. In the third Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two equivalent NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Pd–F bond distances ranging from 2.23–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Pd atom. In the second F site, F is bonded to one Na and three Pd atoms to form distorted FNaPd3 trigonal pyramids that share corners with five FNa3Pd tetrahedra, corners with three equivalent FNaPd3 trigonal pyramids, and edges with three FNa3Pd tetrahedra. In the third F site, F is bonded to three Na and one Pd atom to form FNa3Pd tetrahedra that share corners with five FNa3Pd tetrahedra, a cornercorner with one FNaPd3 trigonal pyramid, edges with three FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fourth F site, F is bonded to two Na and two Pd atoms to form FNa2Pd2 tetrahedra that share corners with eight FNa3Pd tetrahedra, corners with two equivalent FNaPd3 trigonal pyramids, edges with two FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Pd atoms.

36 MATERIALS SCIENCE↗