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At least 37 records · Page 2
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DOE OSTI2020

Materials Data on AsPd3Pb2 by Materials Project

Pd3Pb2As crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four Pd, four equivalent Pb, and two equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.16 Å. There are a spread of Pd–Pb bond distances ranging from 2.81–3.36 Å. There are one shorter (2.54 Å) and one longer (2.58 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Pd, four equivalent Pb, and two equivalent As atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Pd–Pb bond lengths. There are one shorter (2.50 Å) and one longer (2.64 Å) Pd–As bond lengths. Pb is bonded in a 5-coordinate geometry to six Pd atoms. As is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5P7Pd9 by Materials Project

Yb5Pd9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to nine Pd and six equivalent P atoms. There are three shorter (3.23 Å) and six longer (3.25 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.00 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to nine Pd and six equivalent P atoms. There are six shorter (3.18 Å) and three longer (3.46 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Pd and five P atoms. There are a spread of Yb–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Yb–P bond distances ranging from 2.83–2.89 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Yb, four Pd, and four P atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.35–2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five Yb, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.48–2.61 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Yb, three Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.35–2.88 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Yb and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Yb and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural evolution in Au- and Pd-based metallic glass forming liquids and the case for improved molecular dynamics force fields

The results of a combined experimental and computational investigation of the structural evolution of Au 81 Si 19 , Pd 82 Si 18 , and Pd 77 Cu 6 Si 17 metallic glass forming liquids are presented. Electrostatically levitated metallic liquids are prepared, and synchrotron x-ray scattering studies are combined with embedded atom method molecular dynamics simulations to probe the distribution of relevant structural units. Metal–metalloid based metallic glass forming systems are an extremely important class of materials with varied glass forming ability and mechanical processibility. High quality experimental x-ray scattering data are in poor agreement with the data from the molecular dynamics simulations, demonstrating the need for improved interatomic potentials. The first peak in the x-ray static structure factor in Pd 77 Cu 6 Si 17 displays evidence for a Curie–Weiss type behavior but also a peak in the effective Curie temperature. In conclusion, a proposed order parameter distinguishing glass forming ability, 1/(S(T,q 1 )−1, shows a peak in the effective Curie temperature near a crossover temperature established by the behavior of the viscosity, T A .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Tl9Pd13 by Materials Project

Pd13Tl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to six equivalent Pd and eight Tl atoms. All Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.89 Å) and six longer (3.37 Å) Pd–Tl bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Tl atoms. There are four shorter (2.85 Å) and two longer (3.02 Å) Pd–Tl bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Tl atoms. There are four shorter (2.87 Å) and two longer (3.01 Å) Pd–Tl bond lengths. In the fourth Pd site, Pd is bonded in a 6-coordinate geometry to one Pd and six Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–2.97 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Tl site, Tl is bonded in a 8-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Pd2Pb by Materials Project

Dy2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.91 Å) and four longer (2.99 Å) Dy–Pd bond lengths. All Dy–Pb bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Dy, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.83 Å. Both Pd–Pb bond lengths are 3.15 Å. Pb is bonded to eight equivalent Dy and four equivalent Pd atoms to form a mixture of corner and face-sharing PbDy8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Pd2Pb by Materials Project

Ho2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.91 Å) and four longer (2.97 Å) Ho–Pd bond lengths. All Ho–Pb bond lengths are 3.45 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Ho, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Pb bond lengths are 3.14 Å. Pb is bonded to eight equivalent Ho and four equivalent Pd atoms to form a mixture of corner and face-sharing PbHo8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2SnPd2 by Materials Project

Yb2Pd2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Sn atoms. There are two shorter (2.85 Å) and four longer (2.98 Å) Yb–Pd bond lengths. All Yb–Sn bond lengths are 3.40 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Yb, one Pd, and two equivalent Sn atoms. The Pd–Pd bond length is 2.90 Å. Both Pd–Sn bond lengths are 2.95 Å. Sn is bonded to eight equivalent Yb and four equivalent Pd atoms to form a mixture of corner and face-sharing SnYb8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Pd2Pb by Materials Project

Tb2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.92 Å) and four longer (3.00 Å) Tb–Pd bond lengths. All Tb–Pb bond lengths are 3.47 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Tb and two equivalent Pb atoms. Both Pd–Pb bond lengths are 3.15 Å. Pb is bonded to eight equivalent Tb and four equivalent Pd atoms to form a mixture of corner and face-sharing PbTb8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Pd2Pb by Materials Project

Er2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.90 Å) and four longer (2.96 Å) Er–Pd bond lengths. All Er–Pb bond lengths are 3.44 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Er and two equivalent Pb atoms. Both Pd–Pb bond lengths are 3.13 Å. Pb is bonded to eight equivalent Er and four equivalent Pd atoms to form a mixture of distorted corner and face-sharing PbEr8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Pd2Pb by Materials Project

Lu2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.88 Å) and four longer (2.93 Å) Lu–Pd bond lengths. All Lu–Pb bond lengths are 3.42 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Lu and two equivalent Pb atoms. Both Pd–Pb bond lengths are 3.10 Å. Pb is bonded to eight equivalent Lu and four equivalent Pd atoms to form a mixture of distorted corner and face-sharing PbLu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Pd2Pb by Materials Project

Tm2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.89 Å) and four longer (2.95 Å) Tm–Pd bond lengths. All Tm–Pb bond lengths are 3.43 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Tm and two equivalent Pb atoms. Both Pd–Pb bond lengths are 3.13 Å. Pb is bonded to eight equivalent Tm and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing PbTm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2InPd2 by Materials Project

Hf2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.83 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.28 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Hf and two equivalent In atoms. Both Pd–In bond lengths are 2.95 Å. In is bonded in a 12-coordinate geometry to eight equivalent Hf and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pd and octahedra do not get along: Square planar [PdS 4 ] units in non-centrosymmetric La 6 PdSi 2 S 14

Non-linear optical (NLO) materials require a balance of high second-harmonic generation (SHG) signal and laser damage threshold (LDT), as well as phase matchable behavior. Herein, we report a new member of the (RE) 6 (TM) x (Tt) 2 Q 14 family of compounds, La 6 PdSi 2 S 14 , which, unlike all other reported TM analogues crystallizing in hexagonal P6 3 space group, crystallizes in the non-centrosymmetric monoclinic P2 1 space group. The crystal structure contains chains of edge-sharing distorted square planar [PdS 4 ] units. The square-planar coordination of Pd in La 6 PdSi 2 S 14 exhibits remarkable NLO properties with high SHG (3.7 × AgGaS 2 ) and LDT (3 × AgGaS 2 ) values as well as phase matchability. This shows the promise of novel materials with distorted structural motifs for enhanced NLO properties. Further, upon formation of bimetallic chiral sulfides containing both Cu and Pd, Cu occupies the opposite faces of the octahedra forming [CuS 3 ] units while Pd can be stabilized in the center of PdS 6 octahedra in the hexagonal P6 3 crystal structure of La 6 Pd 0.5 CuSi 2 S 14 . This suggests that it is possible to form mixed metal systems which could further enhance NLO properties by incorporation of additional structural distortions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Pd4 by Materials Project

La3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of La–Pd bond distances ranging from 2.97–3.46 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent La and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.94 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent La and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent La and three equivalent Pd atoms. There are one shorter (2.99 Å) and two longer (3.09 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er14(InPd)3 by Materials Project

Er14(PdIn)3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to one Pd and three In atoms. The Er–Pd bond length is 2.77 Å. There are one shorter (3.25 Å) and two longer (3.55 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to one Pd and two In atoms. The Er–Pd bond length is 3.43 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Er–In bond lengths. In the third Er site, Er is bonded in a distorted L-shaped geometry to one Er, two Pd, and two In atoms. The Er–Er bond length is 3.61 Å. There are one shorter (2.83 Å) and one longer (2.89 Å) Er–Pd bond lengths. There are one shorter (3.45 Å) and one longer (3.56 Å) Er–In bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to ten Er, two equivalent Pd, and two equivalent In atoms. There are a spread of Er–Er bond distances ranging from 3.47–3.63 Å. Both Er–Pd bond lengths are 3.50 Å. Both Er–In bond lengths are 3.38 Å. In the fifth Er site, Er is bonded in a distorted linear geometry to four equivalent Er and two equivalent In atoms. Both Er–In bond lengths are 3.26 Å. In the sixth Er site, Er is bonded in a 3-coordinate geometry to two equivalent Er, three equivalent Pd, and three In atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) Er–Pd bond lengths. There are one shorter (3.12 Å) and two longer (3.37 Å) Er–In bond lengths. In the seventh Er site, Er is bonded in a distorted bent 150 degrees geometry to four equivalent Er, two equivalent Pd, and two equivalent In atoms. Both Er–Pd bond lengths are 2.82 Å. Both Er–In bond lengths are 3.67 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to eight Er atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to eight Er and one In atom. The Pd–In bond length is 3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Er and one In atom to form a mixture of corner and face-sharing InEr11In cuboctahedra. The In–In bond length is 3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to ten Er and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3N by Materials Project

Pd3N crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to two equivalent Pd and four equivalent N atoms. Both Pd–Pd bond lengths are 2.43 Å. All Pd–N bond lengths are 2.71 Å. N is bonded to twelve equivalent Pd atoms to form a mixture of face and edge-sharing NPd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3Se2 by Materials Project

Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge4Pd5 by Materials Project

Ba2Pd5Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to five Pd and two equivalent Ge atoms. There are a spread of Ba–Pd bond distances ranging from 3.30–3.51 Å. Both Ba–Ge bond lengths are 3.41 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.59 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Pd–Ge bond lengths. Ge is bonded in a 6-coordinate geometry to one Ba and five Pd atoms.

36 MATERIALS SCIENCE↗