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DOE OSTI2020

Materials Data on ZrSiPd by Materials Project

ZrPdSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded in a 10-coordinate geometry to four equivalent Pd2+ and six equivalent Si4- atoms. All Zr–Pd bond lengths are 2.65 Å. All Zr–Si bond lengths are 3.06 Å. Pd2+ is bonded in a distorted body-centered cubic geometry to four equivalent Zr2+ and four equivalent Si4- atoms. All Pd–Si bond lengths are 2.65 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Zr2+ and four equivalent Pd2+ atoms.

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DOE OSTI2020

Materials Data on SmSiPd by Materials Project

SmPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded in a 7-coordinate geometry to four equivalent Pd2+ and six equivalent Si4- atoms. There are a spread of Sm–Pd bond distances ranging from 3.06–3.16 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.47 Å. Pd2+ is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Si4- atoms. There are two shorter (2.56 Å) and two longer (2.67 Å) Pd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm2+ and four equivalent Pd2+ atoms.

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Materials Data on PdI2 by Materials Project

PdI2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PdI2 sheet oriented in the (1, 0, 0) direction. Pd2+ is bonded in a 4-coordinate geometry to five I1- atoms. There are a spread of Pd–I bond distances ranging from 2.63–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Pd2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Pd2+ atoms.

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Materials Data on PdI2 by Materials Project

PdI2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two PdI2 ribbons oriented in the (1, 0, 0) direction. Pd2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Pd–I bond lengths are 2.63 Å. I1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

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Materials Data on PdN by Materials Project

PdN is Boron Nitride structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two PdN sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a trigonal planar geometry to three equivalent N2- atoms. All Pd–N bond lengths are 1.95 Å. N2- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.

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DOE OSTI2020

Materials Data on Tl2P4Pd3O14 by Materials Project

Pd3Tl2P4O14 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. 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 2.04 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.33 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, two equivalent Tl1+, and one P5+ atom.

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Materials Data on PdN by Materials Project

PdN is Boron Nitride structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PdN sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a trigonal planar geometry to three equivalent N2- atoms. There is two shorter (1.92 Å) and one longer (2.02 Å) Pd–N bond length. N2- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.

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Materials Data on PdCl2 by Materials Project

PdCl2 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three PdCl2 clusters. Pd2+ is bonded in a rectangular see-saw-like 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 in an L-shaped geometry to two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

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Materials Data on H4Pd(NO4)2 by Materials Project

PdH4(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four akos015951075 molecules. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms.

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Materials Data on Tl4Pd3Cl10 by Materials Project

Pd3Tl4Cl10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.33–3.10 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.36 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.32–3.94 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Pd2+ and four Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and four Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to one Pd2+ and three Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pd2+ and three Tl1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and five Tl1+ atoms.

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Materials Data on PdAuO2 by Materials Project

PdAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd2+ site, Pd2+ is bonded to six O2- atoms to form edge-sharing PdO6 octahedra. There are four shorter (2.06 Å) and two longer (2.13 Å) Pd–O bond lengths. Au2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pd2+ and one Au2+ atom to form a mixture of corner and edge-sharing OPd3Au tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pd2+ and one Au2+ atom.

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Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a distorted trigonal non-coplanar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.76–1.91 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a trigonal planar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.77–1.88 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

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Materials Data on B2PdO4 by Materials Project

PdB2O4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Pd2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+ and two B3+ atoms.

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Materials Data on BPd2Br by Materials Project

Pd2BBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Pd2+ and four equivalent Br1- atoms to form edge-sharing PdPd4Br4 tetrahedra. All Pd–Pd bond lengths are 2.74 Å. All Pd–Br bond lengths are 2.74 Å. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to four equivalent Pd2+, four equivalent B3-, and six equivalent Br1- atoms. All Pd–B bond lengths are 2.74 Å. All Pd–Br bond lengths are 3.16 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Pd2+ and four equivalent Br1- atoms. All B–Br bond lengths are 2.74 Å. Br1- is bonded in a 8-coordinate geometry to ten Pd2+ and four equivalent B3- atoms.

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Materials Data on SrPdF4 by Materials Project

SrPdF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Sr–F bond lengths are 2.54 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. F1- is bonded in a trigonal planar geometry to two equivalent Sr2+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSe by Materials Project

PdSe crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. All Pd–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pd2+ atoms to form a mixture of distorted edge and corner-sharing SePd4 tetrahedra. In the second Se2- site, Se2- is bonded to four Pd2+ atoms to form a mixture of distorted edge and corner-sharing SePd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on PdS by Materials Project

PdS crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. In the third Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.34 Å. S2- is bonded to four Pd2+ atoms to form a mixture of distorted corner and edge-sharing SPd4 trigonal pyramids.

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