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DOE OSTI2020

Materials Data on Ba(SbPd)2 by Materials Project

BaPd2Sb2 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 Sb3- atoms. All Ba–Sb bond lengths are 3.71 Å. Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one Sb3- atom. The Sb–Sb bond length is 3.06 Å.

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Materials Data on CaSiPd by Materials Project

CaPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.03–3.18 Å. Pd2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.43–2.49 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ca2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.69 Å.

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Materials Data on CrH12Pd(NO)4 by Materials Project

CrO4PdN4H12 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four cq4 molecules and four PdN4H12 clusters. In each PdN4H12 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Eu2Si4Pd3Au by Materials Project

Eu2Pd3AuSi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with four equivalent AuSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with two equivalent AuSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.24 Å) and four longer (3.26 Å) Eu–Si bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Pd–Si bond lengths are 2.53 Å. Au5+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Au–Si bond lengths are 2.53 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+, two equivalent Pd2+, two equivalent Au5+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+, four equivalent Pd2+, and one Si4- atom.

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DOE OSTI2020

Materials Data on Rb2PdC2 by Materials Project

Rb2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded in a trigonal planar geometry to three equivalent C2- atoms. All Rb–C bond lengths are 3.20 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.02 Å. C2- is bonded to three equivalent Rb1+, one Pd2+, and one C2- atom to form distorted corner-sharing CRb3PdC trigonal bipyramids. The C–C bond length is 1.27 Å.

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DOE OSTI2020

Materials Data on Na2PdC2 by Materials Project

Na2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent C2- atoms. All Na–C bond lengths are 2.66 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.01 Å. C2- is bonded to three equivalent Na1+, one Pd2+, and one C2- atom to form distorted corner-sharing CNa3PdC trigonal bipyramids. The C–C bond length is 1.27 Å.

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Materials Data on K2PdC2 by Materials Project

K2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent C2- atoms. All K–C bond lengths are 3.04 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.01 Å. C2- is bonded to three equivalent K1+, one Pd2+, and one C2- atom to form distorted corner-sharing CK3PdC trigonal bipyramids. The C–C bond length is 1.27 Å.

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Materials Data on CaTi4(PdO4)3 by Materials Project

CaTi4(PdO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.61 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All Ti–O bond lengths are 2.00 Å. Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Pd2+ atom.

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Materials Data on CaV4(PdO4)3 by Materials Project

CaV4(PdO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.61 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All V–O bond lengths are 1.98 Å. Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V4+, and one Pd2+ atom.

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Materials Data on Pd(NCl)2 by Materials Project

Pd(NCl)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pd(NCl)2 ribbon oriented in the (1, 0, 0) direction. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are three shorter (2.01 Å) and one longer (2.02 Å) Pd–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N site, N is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom.

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Materials Data on K3HPdS2(ClO3)2 by Materials Project

K3PdHS2(O3Cl)2 crystallizes in the orthorhombic Cmc2_1 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 six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. There are one shorter (3.36 Å) and one longer (3.37 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing KCl4O2 pentagonal pyramids. Both K–O bond lengths are 2.77 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) K–Cl bond lengths. Pd2+ is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. Both Pd–Cl bond lengths are 2.42 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S4+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2PdO4 by Materials Project

Nd2PdO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent PdO4 tetrahedra and edges with six equivalent NdO6 octahedra. All Nd–O bond lengths are 2.39 Å. Pd2+ is bonded to four equivalent O2- atoms to form PdO4 tetrahedra that share corners with twelve equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Pd–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Nd3+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing ONd3Pd trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on H10PdC2S2(N4O3)2 by Materials Project

PdC2N7H10S2O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four PdC2N7H10S2O3 clusters. In each PdC2N7H10S2O3 cluster, Pd2+ is bonded in a square co-planar geometry to two N+0.50- and two S2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Pd–N bond lengths. Both Pd–S bond lengths are 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are seven inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the sixth N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the seventh N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.73 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N+0.50- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.

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Materials Data on Pu(SiPd)2 by Materials Project

Pu(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu4+ is bonded to eight equivalent Si4- atoms to form PuSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent PuSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent PuSi8 hexagonal bipyramids. All Pu–Si bond lengths are 3.08 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent PuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.30 Å.

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Materials Data on Pr(SiPd)2 by Materials Project

PrPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.24 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

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Materials Data on Sr(PPd)2 by Materials Project

Sr(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P3- atoms to form SrP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent SrP8 hexagonal bipyramids. All Sr–P bond lengths are 3.23 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.52 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.25 Å.

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Materials Data on Tb(SiPd)2 by Materials Project

TbPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent TbSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent TbSi8 hexagonal bipyramids. All Tb–Si bond lengths are 3.17 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent TbSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent TbSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.

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Materials Data on U(SiPd)2 by Materials Project

UPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.09 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent USi8 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 U4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.30 Å.

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