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Fe 0.6 Pd 0.4 Te 2 : A New Polymorph of FeTe 2 and PdTe 2 Stable at Ambient Pressure

Whereas pyrite space group is a high pressure polymorph of FeTe 2 , here we report pyrite-type single crystal Fe 0.6 Pd 0.4 Te 2 prepared using Pd substitution on Fe atomic site with ambient pressure crystal growth methods. Here, Fe 0.6(1) Pd 0.4(1) Te 2 single crystals show metal behavior above 15 K abided by Bloch-Grüneisen relation, and display resistivity upturn below 15 K due to disorder-related scattering of correlated electronic states.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Materials Data on PPd4 by Materials Project

Pd4P crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Pd and one P atom. There are two shorter (3.00 Å) and two longer (3.19 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.31 Å. In the second Pd site, Pd is bonded in a distorted single-bond geometry to two equivalent Pd and one P atom. Both Pd–Pd bond lengths are 2.95 Å. The Pd–P bond length is 2.33 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two P atoms. Both Pd–Pd bond lengths are 2.86 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two P atoms. Both Pd–Pd bond lengths are 3.00 Å. There are one shorter (2.30 Å) and one longer (2.32 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to eleven Pd and two P atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.03 Å. There are one shorter (2.37 Å) and one longer (2.68 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Pd and two P atoms. There are one shorter (2.34 Å) and one longer (2.68 Å) Pd–P bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to one Pd and two P atoms. There are one shorter (2.33 Å) and one longer (2.39 Å) Pd–P bond lengths. In the eighth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and three P atoms. There are a spread of Pd–P bond distances ranging from 2.33–2.65 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to eight Pd atoms. In the second P site, P is bonded in a 6-coordinate geometry to eight Pd atoms. In the third P site, P is bonded in a 6-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ce2Ga7Pd by Materials Project

Ce2PdGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Ce–Pd bond lengths are 3.37 Å. There are a spread of Ce–Ga bond distances ranging from 3.28–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.28–3.48 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.51 Å) Pd–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce and four Ga atoms. There are two shorter (2.59 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. The Ga–Ga bond length is 2.44 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗

Materials Data on H2Pd(S2O7)2 by Materials Project

PdH2(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Pd–O bond distances ranging from 2.24–2.26 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two 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 PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of S–O bond distances ranging from 1.44–1.70 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on H8Pd(NCl3)2 by Materials Project

(NH4)2PdCl6 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six Cl1- atoms. All Pd–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2PdBr6 by Materials Project

Rb2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All Rb–Br bond lengths are 3.79 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Pd–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2PdCl6 by Materials Project

Rb2PdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PdCl6 octahedra. All Rb–Cl bond lengths are 3.60 Å. Pd4+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Pd–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K2PdCl6 by Materials Project

K2PdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent PdCl6 octahedra. All K–Cl bond lengths are 3.53 Å. Pd4+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Pd–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K2PdBr6 by Materials Project

K2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All K–Br bond lengths are 3.74 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Pd–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Cs2PdBr6 by Materials Project

Cs2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All Cs–Br bond lengths are 3.89 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Pd–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Cs2PdCl6 by Materials Project

Cs2PdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent PdCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Pd4+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Pd–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on FeMo6Pd3N2 by Materials Project

Mo6FePd3N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two equivalent N atoms. The Mo–Fe bond length is 2.84 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two equivalent N atoms. There are one shorter (2.69 Å) and one longer (2.97 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.88 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.65 Å. There are one shorter (2.90 Å) and one longer (2.99 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.78 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.70 Å) and one longer (2.80 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.98 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.87 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Pd atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with two equivalent FeMo9Pd3 cuboctahedra, corners with four equivalent PdMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, faces with four equivalent PdMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.51 Å) and one longer (2.52 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Mo and three Pd atoms to form PdMo9Pd3 cuboctahedra that share corners with two equivalent PdMo9Pd3 cuboctahedra, corners with four equivalent FeMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdMo9Pd3 cuboctahedra, faces with four equivalent FeMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a distorted single-bond geometry to one Fe and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a distorted bent 120 degrees geometry to two equivalent Fe and one Pd atom. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one FeMo9Pd3 cuboctahedra, edges with two equivalent PdMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdMo9Pd3 cuboctahedra, edges with two equivalent FeMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°.

36 MATERIALS SCIENCE↗

Materials Data on Cs2PdF6 by Materials Project

Cs2PdF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.28 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Pd–F bond lengths are 1.96 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2PdF6 by Materials Project

Rb2PdF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent PdF6 octahedra. All Rb–F bond lengths are 3.11 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Pd–F bond lengths are 1.95 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

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↗

Materials Data on Cs2PdI6 by Materials Project

Cs2PdI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent PdI6 octahedra. All Cs–I bond lengths are 4.16 Å. Pd4+ is bonded to six equivalent I1- atoms to form PdI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Pd–I bond lengths are 2.72 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2HPd(CN)4 by Materials Project

Rb2PdH(CN)4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one H1+ atom. There are a spread of Rb–N bond distances ranging from 3.10–3.27 Å. The Rb–H bond length is 3.19 Å. Pd2+ is bonded in a square co-planar geometry to four C+1.75+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. H1+ is bonded in a distorted single-bond geometry to one Rb1+ atom.

36 MATERIALS SCIENCE↗

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↗