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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on CaMg6Zr by Materials Project

CaMg6Zr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgCa2Mg8Zr2 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.36 Å) Ca–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Zr bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.42 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.18 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Be15Co8 by Materials Project

Be15Zr6Co8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Co atoms to form a mixture of face and corner-sharing BeZr4Be4Co4 cuboctahedra. All Be–Be bond lengths are 2.26 Å. All Be–Zr bond lengths are 2.78 Å. All Be–Co bond lengths are 2.38 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Be–Co bond lengths are 2.38 Å. In the third Be site, Be is bonded in a distorted q6 geometry to six Be, three equivalent Zr, and three equivalent Co atoms. All Be–Be bond lengths are 2.22 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Co bond lengths are 2.32 Å. Zr is bonded in a 12-coordinate geometry to eight Be and four equivalent Co atoms. All Zr–Co bond lengths are 2.65 Å. Co is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6ZrB by Materials Project

Mg6ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent Zr, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.75–3.31 Å. There are one shorter (3.38 Å) and one longer (3.45 Å) Mg–Zr bond lengths. The Mg–B bond length is 2.86 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent B atoms. The Mg–Mg bond length is 3.23 Å. Both Mg–B bond lengths are 2.78 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.87 Å. Both Mg–Zr bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.92 Å. Zr is bonded in a distorted bent 150 degrees geometry to six Mg and two equivalent B atoms. Both Zr–B bond lengths are 2.84 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr(CoSb)2 by Materials Project

HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Be15Cu8 by Materials Project

Be15Zr6Cu8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Cu atoms to form distorted BeZr4Be4Cu4 cuboctahedra that share corners with twelve BeZr3Be6Cu3 cuboctahedra and faces with sixteen BeZr4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.29 Å. All Be–Zr bond lengths are 2.84 Å. All Be–Cu bond lengths are 2.43 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.39 Å. In the third Be site, Be is bonded to six Be, three equivalent Zr, and three equivalent Cu atoms to form distorted BeZr3Be6Cu3 cuboctahedra that share corners with twelve BeZr4Be4Cu4 cuboctahedra and faces with twelve BeZr3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Cu bond lengths are 2.39 Å. Zr is bonded in a 12-coordinate geometry to eight Be and four equivalent Cu atoms. All Zr–Cu bond lengths are 2.75 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrPCO10 by Materials Project

Na2ZrCPO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted tetrahedral geometry to two equivalent Na, one Zr, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å. In the third O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Zr, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Zn23Ge by Materials Project

Zr6Zn23Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted single-bond geometry to twelve Zn and one Ge atom. There are a spread of Zr–Zn bond distances ranging from 2.96–3.15 Å. The Zr–Ge bond length is 2.66 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with two equivalent GeZr6 octahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Zr and nine Zn atoms. There are three shorter (2.75 Å) and three longer (3.03 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Zr and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å. Ge is bonded to six equivalent Zr atoms to form GeZr6 octahedra that share edges with twelve equivalent ZnZr4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb2Pd9 by Materials Project

ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrScMnNi3 by Materials Project

ScZrMnNi3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Mn, and nine equivalent Ni atoms. All Sc–Zr bond lengths are 3.03 Å. All Sc–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Mn, and nine equivalent Ni atoms. All Zr–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Zr–Ni bond lengths. Mn is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent MnZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.47 Å. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrScVNi3 by Materials Project

ScZrVNi3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are one shorter (3.05 Å) and three longer (3.06 Å) Sc–Zr bond lengths. All Sc–V bond lengths are 2.97 Å. There are three shorter (2.82 Å) and six longer (2.95 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent V, and nine equivalent Ni atoms. All Zr–V bond lengths are 2.96 Å. There are three shorter (2.80 Å) and six longer (2.97 Å) Zr–Ni bond lengths. V is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted VZr3Sc3Ni6 cuboctahedra that share corners with six equivalent VZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) V–Ni bond lengths. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent V, and four equivalent Ni atoms to form distorted NiZr3Sc3V2Ni4 cuboctahedra that share corners with four equivalent VZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3V2Ni4 cuboctahedra, faces with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Be15Pd8 by Materials Project

Be15Zr6Pd8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing BeZr4Be4Pd4 cuboctahedra. All Be–Be bond lengths are 2.35 Å. All Be–Zr bond lengths are 2.93 Å. All Be–Pd bond lengths are 2.48 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Be–Pd bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Zr, and three equivalent Pd atoms. All Be–Be bond lengths are 2.45 Å. All Be–Zr bond lengths are 2.85 Å. All Be–Pd bond lengths are 2.43 Å. Zr is bonded in a 8-coordinate geometry to eight Be and four equivalent Pd atoms. All Zr–Pd bond lengths are 2.88 Å. Pd is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Zr6HCl18 by Materials Project

Li6Zr6HCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with three equivalent ZrHCl5 octahedra, edges with three equivalent LiCl6 octahedra, and edges with three equivalent ZrHCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–Cl bond distances ranging from 2.46–2.87 Å. Zr+2.17+ is bonded to one H1- and five Cl1- atoms to form ZrHCl5 octahedra that share a cornercorner with one ZrHCl5 octahedra, corners with three equivalent LiCl6 octahedra, edges with three equivalent LiCl6 octahedra, and edges with four equivalent ZrHCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Zr–H bond length is 2.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. H1- is bonded in an octahedral geometry to six equivalent Zr+2.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Zr+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Zr+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomically Dispersed Pentacoordinated‐Zirconium Catalyst with Axial Oxygen Ligand for Oxygen Reduction Reaction

Single-atom catalysts (SACs), as promising alternatives to Pt-based catalysts, suffer from the limited choice of center metals and low single-atom loading. Here, we report a pentacoordinated Zr-based SAC with nontrivial axial O ligands (denoted O-Zr-N-C) for oxygen reduction reaction (ORR). The O ligand downshifts the d-band center of Zr and confers Zr sites with stable local structure and proper adsorption capability for intermediates. Consequently, the ORR performance of O-Zr-N-C prominently surpasses that of commercial Pt/C, achieving a half-wave potential of 0.91 V vs. reversible hydrogen electrode and outstanding durability (92% current retention after 130-hour operation). Moreover, the Zr site shows good resistance towards aggregation, enabling the synthesis of Zr-based SAC with high loading (9.1 wt%). With the high-loading catalyst, the zinc-air battery (ZAB) delivers a record-high power density of 324 mW cm -2 among those of SAC-based ZABs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Corrosion characteristics of Mo and TZM alloy for plasma facing components in molten lithium at 623 K

Here, in this study, the corrosion behaviours of molybdenum (Mo) and a Mo-based alloy (TZM) were investigated using a static immersion corrosion technique. Weight loss, surface microstructure, and corrosion depth of Mo and the TZM alloy were correlated with elements. The compatibility of Mo and the TZM alloy in static liquid Li was suitable. Mo demonstrated uniform corrosion with a homogenous dissolution of free C and Mo, and TZM alloy exhibited a nonuniform corrosion behaviour with a preferential grain boundary attack caused by the selective dissolution of free C, Ti, and Zr. When the surface oxidation layer of the samples was consumed, free C from Mo and TZM diffused into molten Li to form Li 2 C 2 and then was captured by Zr, Ti, and Mo to form thermodynamically stable carbides, which resulted in the enrichment of the C layer near the sample surfaces. In addition, Ti and Zr acted as N-trappers in liquid Li; the formation of Zr and Ti nitrides resulted in the enrichment of N, Ti, and Zr elements on the surface and led to TZM corrosion increase. Thus, Zr and Ti depletion, pitting, and grain boundary corrosion were problematic for TZM under long-term exposure to liquid Li. Reducing the content of free C and nonmetallic N and increasing the amount of Ti and Zr carbides on the surface of and inside the raw TZM alloy helped improve the corrosion resistance of TZM in liquid Li.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigation of γ - ( U , Z r ) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

In this study, the elastic properties, structural parameters, sound velocity, and Debye temperature of γ–(U,Zr) were computed using ab initio molecular dynamics (AIMD) at temperatures between 1000 K and 1400 K and for Zr content between 0 at. % and 100 at. %. UZr is used as a metallic fuel for Sodium Fast Reactors (SFRs). The study of the mechanical and thermal behavior of these alloys leads to a better data-informed fuel design. The bulk modulus, shear modulus, Young's modulus, and Poisson's ratio were calculated from the elastic constants and their dependence on Zr content and temperature was investigated, comparing the results with previous computational work and the available experimental data in the literature. Interfacial properties between UZr (up to 32 at. % which typically exists in nuclear fuel) and liquid sodium are also of interest due to the presence of a sodium bond between the fuel and the cladding in metallic nuclear fuel. The interfacial energy between γ–(U,Zr) and liquid sodium, the surface tension of liquid sodium, and the work of adhesion were computed at different temperatures and Zr concentrations. It was demonstrated that γ–(U,Zr) is completely wetted by liquid sodium at all the investigated temperatures and Zr concentrations. Finally, this work provides the basis for the determination of interfacial resistances in SFRs and their implementation into heat transfer fuel performance simulations, which will be the subject of future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Engineering & Microstructure Scale PIE Report on EBR-II X441A Metallic Fuel Pins for the MORPH Experiment

The objectives of this project are to increase fundamental understanding of irradiation induced metallic U-Pu-Zr fuel behavior and to obtain data needed for the development of irradiation models for metallic fuels in MARMOT. The requested metallic fuel pins are from the X441A experiment irradiated in Experimental Breeder Reactor (EBR)-II and will be provided by the PIs for the duration of the experiment. The purpose of the pins irradiated in the X441A assembly was to vary Zr composition and fuel slug diameter in order to provide data for the metallic fuel performance code “LIFEMETAL” [ANL-IFR-125]. The fuels of interest to this project are metallic fuels with several Zr compositions (in wt.%): U-19Pu-6Zr, U-19Pu-10Zr, and U-19Pu-14Zr, which were irradiated to a peak burnup of approximately 11 at.%. The cladding was the same for all three fuel pins (austenitic stainless steel D9), which allows investigation of fuel-cladding interaction (FCI) phenomena. Varying Zr content in fuel pins enables investigation of the effect of Zr on fuel restructuring and fuel-cladding compatibility. Engineering and microstructure scale PIE activities will be focused on investigation of fundamental aspect of fuel performance such as species diffusion and migration, fission product behavior, and constituent redistribution. Obtained microstructural information will be used as the basis for the development of MARMOT models of U-Pu-Zr fuel performance at the mesoscale. Experimental data obtained through this proposal will be used to provide this fundamental understanding which will serve as the foundation of the development of radiation models for U-Pu-Zr in MARMOT. It will also provide a starting point for the design of new experiments to provide data for the validation of these MARMOT models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on ZrSnRh by Materials Project

RhZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are a spread of Zr–Rh bond distances ranging from 2.85–3.01 Å. There are a spread of Zr–Sn bond distances ranging from 3.07–3.25 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.71 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMoP by Materials Project

ZrMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Mo and five P atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Zr–Mo bond lengths. There are four shorter (2.73 Å) and one longer (2.82 Å) Zr–P bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Zr and four P atoms. There are two shorter (2.46 Å) and two longer (2.65 Å) Mo–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Mo atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Mo atoms.

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