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DOE OSTI2020

Materials Data on K2PdC4(SN)4 by Materials Project

K2PdC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five N3- and three S2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.27 Å. There are a spread of K–S bond distances ranging from 3.41–3.73 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one Pd2+, and one C4+ atom.

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Materials Data on K2PdN2(ClO2)2 by Materials Project

K2PdN2(O2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. There are a spread of K–Cl bond distances ranging from 3.17–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.86–3.34 Å. There are a spread of K–Cl bond distances ranging from 3.17–3.68 Å. Pd2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Pd–Cl bond lengths are 2.34 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Pd2+ atom.

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Materials Data on Cs2HgPdCl6 by Materials Project

Cs2PdHgCl6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent PdCl6 octahedra, and faces with four equivalent HgCl6 octahedra. There are four shorter (3.84 Å) and eight longer (3.89 Å) Cs–Cl bond lengths. Pd2+ is bonded to six Cl1- atoms to form distorted PdCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.34 Å) and two longer (3.20 Å) Pd–Cl bond lengths. Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (3.05 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd2+, and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Pd2+, and one Hg2+ atom.

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Materials Data on UPdPt4 by Materials Project

UPt4Pd is beta-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms. All U–Pt bond lengths are 3.11 Å. Pt2- is bonded to three equivalent U6+, six equivalent Pt2-, and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing PtU3Pd3Pt6 cuboctahedra. There are three shorter (2.64 Å) and three longer (2.66 Å) Pt–Pt bond lengths. All Pt–Pd bond lengths are 3.11 Å. Pd2+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms.

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Materials Data on LiBi(PdO2)2 by Materials Project

LiBiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to one Li1+, two equivalent Pd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLiBiPd2 tetrahedra.

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Materials Data on Rb2H4Pd by Materials Project

Rb2PdH4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are four shorter (3.01 Å) and four longer (3.03 Å) Rb–H bond lengths. Pd2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Pd–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Rb1+ and one Pd2+ atom to form a mixture of face, edge, and corner-sharing HRb4Pd square pyramids. In the second H1- site, H1- is bonded to four equivalent Rb1+ and one Pd2+ atom to form a mixture of face, edge, and corner-sharing HRb4Pd square pyramids.

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Materials Data on Zr2Sb3Pd by Materials Project

Zr2PdSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr+3.50+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.11 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Pd–Sb bond lengths are 2.80 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Zr+3.50+ atoms. In the second Sb3- site, Sb3- is bonded to four equivalent Zr+3.50+ and four equivalent Pd2+ atoms to form a mixture of distorted face and corner-sharing SbZr4Pd4 hexagonal bipyramids.

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Materials Data on K2PdN2(ClO2)2 by Materials Project

K2PdN2(O2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- and three Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.25 Å. In the second K1+ site, K1+ is bonded to five O2- and three Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.24 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to two N3+ and two Cl1- atoms. Both Pd–N bond lengths are 2.07 Å. Both Pd–Cl bond lengths are 2.34 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pd2+ atom.

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Materials Data on CoPdO2 by Materials Project

PdCoO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.92 Å. Pd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Co2+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OCo3Pd tetrahedra.

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Materials Data on CaPd3O4 by Materials Project

CaPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. 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 two equivalent Ca2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OCa2Pd3 trigonal bipyramids.

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Materials Data on Ba(PPd)2 by Materials Project

Ba(PdP)2 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 P3- atoms. All Ba–P bond lengths are 3.47 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.40 Å.

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Materials Data on CrPdO2 by Materials Project

PdCrO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.01 Å. Pd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Cr2+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OCr3Pd tetrahedra.

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Materials Data on Ba(P2Pd)2 by Materials Project

Ba(PdP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P+1.50- atoms. All Ba–P bond lengths are 3.38 Å. Pd2+ is bonded to four equivalent P+1.50- atoms to form edge-sharing PdP4 tetrahedra. All Pd–P bond lengths are 2.41 Å. P+1.50- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pd2+, and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.20 Å.

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Materials Data on K2PdCl4 by Materials Project

K2PdCl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.30 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form a mixture of distorted face, edge, and corner-sharing ClK4Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdBr4 by Materials Project

K2PdBr4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All K–Br bond lengths are 3.48 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4Pd square pyramids.

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Materials Data on Rb2PdCl4 by Materials Project

Rb2PdCl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.44 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. Cl1- is bonded to four equivalent Rb1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PdCl4 by Materials Project

Cs2PdCl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.60 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. 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.

36 MATERIALS SCIENCE↗
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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 distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.

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