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DOE OSTI2020

Materials Data on PdS3 by Materials Project

PdS(S)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PdS sheets oriented in the (0, 0, 1) direction and two S sheets oriented in the (0, 0, 1) direction. In each PdS sheet, Pd2+ is bonded in a square co-planar geometry to four equivalent S+0.67- atoms. All Pd–S bond lengths are 2.37 Å. S+0.67- is bonded in a square co-planar geometry to four equivalent Pd2+ atoms. In each S sheet, S+0.67- is bonded in a square co-planar geometry to four equivalent S+0.67- atoms. All S–S bond lengths are 2.37 Å.

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Materials Data on Tc3Pd by Materials Project

Tc3Pd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to eight Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.91 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the third Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. Pd2+ is bonded to twelve Tc+0.67- atoms to form PdTc12 cuboctahedra that share corners with six equivalent PdTc12 cuboctahedra, corners with twelve TcTc8Pd4 cuboctahedra, edges with eighteen TcTc8Pd4 cuboctahedra, faces with eight equivalent PdTc12 cuboctahedra, and faces with twelve TcTc8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H4Pd by Materials Project

Na2PdH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.53 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.53 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.65 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.65 Å. H1- is bonded to four Na1+ and one Pd2+ atom to form a mixture of edge, corner, and face-sharing HNa4Pd square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on PrSb2Pd by Materials Project

PrPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Pr–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Pd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NdSb2Pd by Materials Project

NdPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Nd–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Pd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.17 Å.

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Materials Data on Li2PdO2 by Materials Project

Li2PdO2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.08 Å) Li–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Li1+ and two equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Pd(S4O13)2 by Materials Project

Na2Pd(S4O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.72 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 four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.76 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.63 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaPdS2 by Materials Project

BaPdS2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.45 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 four equivalent Ba2+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing SBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPt3 by Materials Project

Pt3Pd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Pd2+ atoms to form PtPd4Pt8 cuboctahedra that share corners with twelve equivalent PtPd4Pt8 cuboctahedra, edges with eight equivalent PdPt12 cuboctahedra, edges with sixteen PtPd4Pt8 cuboctahedra, faces with four equivalent PdPt12 cuboctahedra, and faces with fourteen PtPd4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.81 Å. All Pt–Pd bond lengths are 2.81 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Pd2+ atoms to form PtPd4Pt8 cuboctahedra that share corners with four equivalent PtPd4Pt8 cuboctahedra, corners with eight equivalent PdPt12 cuboctahedra, edges with twenty-four PtPd4Pt8 cuboctahedra, faces with six equivalent PdPt12 cuboctahedra, and faces with twelve PtPd4Pt8 cuboctahedra. All Pt–Pd bond lengths are 2.81 Å. Pd2+ is bonded to twelve Pt+0.67- atoms to form PdPt12 cuboctahedra that share corners with four equivalent PdPt12 cuboctahedra, corners with eight equivalent PtPd4Pt8 cuboctahedra, edges with eight equivalent PdPt12 cuboctahedra, edges with sixteen equivalent PtPd4Pt8 cuboctahedra, faces with four equivalent PdPt12 cuboctahedra, and faces with fourteen PtPd4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiPd)2 by Materials Project

CePd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.19 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 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 Ce4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(AsPd)2 by Materials Project

CaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent As3- atoms to form CaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent CaAs8 hexagonal bipyramids. All Ca–As bond lengths are 3.32 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent CaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 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 Ca2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(PPd)2 by Materials Project

Ca(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–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 CaP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent CaP8 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 Ca2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Sb3Pd by Materials Project

Nd2PdSb3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2PdSb3 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.67- atom. The Nd–Pd bond length is 2.54 Å. The Nd–Sb bond length is 2.81 Å. Pd2+ is bonded in a linear geometry to two equivalent Nd3+ atoms. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a distorted single-bond geometry to one Nd3+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.66 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a linear geometry to two equivalent Sb+2.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4PdC4(O2F11)2 by Materials Project

Pd(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(CO)4 clusters and eight Sb2F11 clusters. In each Pd(CO)4 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is one shorter (1.99 Å) and three longer (2.00 Å) Pd–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Hg2PdCl8 by Materials Project

Rb2PdHg2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.44–3.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.35–3.27 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb3HgPd square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PdSe8 by Materials Project

Cs2PdSe8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.02 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+0.50- atoms. All Pd–Se bond lengths are 2.47 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd2+, and one Se+0.50- atom. The Se–Se bond length is 2.37 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to one Cs1+ and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Hg2PdBr8 by Materials Project

Rb2PdHg2Br8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.59–4.00 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Hg2+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.49–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb3HgPd square pyramids. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMnSi2Pd by Materials Project

CeMnPdSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.15 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent PdSi4 tetrahedra. All Mn–Si bond lengths are 2.40 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent PdSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Pd–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, two equivalent Mn2+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗