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DOE OSTI2020

Materials Data on Ti4ZnS8 by Materials Project

Ti4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3ZnO4 by Materials Project

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OMg3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3CrH80S8(NO7)8 by Materials Project

CrH12(SO7)2(ZnH12(SO7)2)3(NH4)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, one CrH12(SO7)2 cluster, and three ZnH12(SO7)2 clusters. In the CrH12(SO7)2 cluster, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In each ZnH12(SO7)2 cluster, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3ZnIrRuO9 by Materials Project

Ba3RuIrZnO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two ZnO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–2.96 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ir–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2ZnO3 by Materials Project

Mg2ZnO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMg3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZnO2 by Materials Project

MgZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.17 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OMg3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
NASA NTRS2007

CO2-Reduction Primary Cell for Use on Venus

A document proposes a CO2-reduction primary electrochemical cell as a building block of batteries to supply electric power on the surface of Venus. The basic principle of the proposed cell is similar to that of terrestrial Zn-air batteries, the major differences being that (1) the anode metal would not be Zn and (2) CO2, which is about 96.5 mole percent of the Venusian atmosphere, would be used, instead of O2, as the source of oxygen.

West, William↗
NASA NTRS2024

Grossite-Bearing Refractory Inclusions from Reduced CV Chondrites: Mineralogical and Oxygen Isotopic Constraints on the Parent Body Alteration History

We report the results of coordinated mineralogical, microstructural, and oxygen isotopic analyses of grossite-bearing refractory inclusions from reduced CV (Vigarano type) chondrites to obtain a more complete picture of secondary parent body alteration processes and conditions. Grossite (CaAl 4 O 7 ) occurs in cores of nodules in fine-grained Ca,Al-rich inclusions (CAIs) that likely represent aggregates of nebular condensates. In many occurrences, grossite has been partially replaced by hercynite [(Fe,Mg,Zn)Al 2 O 4 ], which displays complex microstructures and compositions, and magnetite nanoparticles. The alteration of grossite was a crystallographically-controlled, fluid-driven process that occurred via partial dissolution of grossite and subsequent precipitation of hercynite and magnetite during short-lived and low-temperature metasomatic alteration on the CV chondrite parent body. The constituent phases of grossite-bearing CAIs show heterogeneous oxygen isotopic compositions, with grossite and perovskite displaying systematically 16O-depleted compositions (Δ 17 O = −12‰ to −1‰) relative to uniformly 16 O-rich hibonite and spinel (Δ 17 O = −25‰ to −21‰). Melilite is variably 16 O-depleted (Δ 17 O = −25‰ to −2‰). The observed oxygen isotopic distribution is interpreted as a result of mineralogically controlled oxygen isotopic exchange with an 16 O-poor fluid on the CV chondrite parent body. Collectively, the presence of limited fluids played an important role in preferential alteration of grossite to hercynite and magnetite and various degrees of 16O depletion in grossite, perovskite, and melilite during thermal metamorphism. We conclude that, among refractory phases in the inclusions, grossite was the most susceptible to metasomatic reactions with Fe-rich fluids and the second most susceptible, after perovskite, to oxygen isotopic exchange with an 16 O-poor fluid during the thermal history of the CV chondrite parent asteroid.

Calcium-aluminum-rich inclusions↗
DOE OSTI2020

Materials Data on Zn53Co7 by Materials Project

Co7Zn53 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.76 Å. In the second Co site, Co is bonded to twelve Zn atoms to form distorted CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.77 Å. In the third Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.47–2.75 Å. In the fourth Co site, Co is bonded in a distorted q6 geometry to ten Zn atoms. There are a spread of Co–Zn bond distances ranging from 2.54–2.67 Å. There are twenty-nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–3.08 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.97 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.99 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the tenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to two Co and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fourteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fifteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.59 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.59 Å. In the nineteenth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and four Zn atoms. In the twentieth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. In the twenty-first Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. In the twenty-second Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. In the twenty-third Zn site, Zn is bonded in a 2-coordinate geometry to two Co and five Zn atoms. The Zn–Zn bond length is 2.67 Å. In the twenty-fourth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and six Zn atoms. The Zn–Zn bond length is 2.70 Å. In the twenty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.71 Å. In the twenty-sixth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Zn–Zn bond lengths. In the twenty-seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Co and five Zn atoms. In the twenty-eighth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and eight Zn atoms. In the twenty-ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Exploring phase transitions and magnetoelectric coupling of epitaxial asymmetric multilayer heterostructures

Magnetoelectric (ME) heterostructures can exhibit higher magnetic and ferroelectric ordering temperatures along with large ME coupling compared to single-phase multiferroic materials. We synthesized Pb(Fe 0.5 Nb 0.5 )O 3 (PFN)/Ni 0.65 Zn 0.35 Fe 2 O 4 (NZFO)/Pb(Fe 0.5 Nb 0.5 )O 3 (PFN)/Ni 0.65 Zn 0.35 Fe 2 O 4 (NZFO)/Pb(Fe 0.5 Nb 0.5 )O 3 (PFN) multilayer heterostructures having dimensions of 40/10/40/10/40 nm. High quality epitaxial growth of these heterostructures was confirmed via X-ray diffraction (XRD) and selected area electron diffraction (SAED) patterns. These nanostructures show well saturated polarization (~52 μC cm -2 ) and magnetization (~62 emu cm -3 ) at room temperature (RT). The magnetic and ferroelectric transitions occur well above RT. These heterostructures exhibit relaxor behavior and undergo 2nd order ferroelectric phase transition. Magnetodielectric measurements show significant coupling between the magnetic and electrical order parameters at RT. These characteristics of the heterostructures make them suitable as potential candidates for ultra-low power memory, spintronics, and different multifunctional (micro)nanoscale device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Pd3 by Materials Project

Pd3Zn10 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.94 Å. In the second Pd site, Pd is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.64–2.83 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.78 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.81 Å. There are thirteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.87 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two Zn atoms. The Zn–Zn bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.10 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.93 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.93 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.97 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and three Zn atoms. The Zn–Zn bond length is 2.97 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.93 Å. In the eleventh Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. The Zn–Zn bond length is 2.57 Å. In the twelfth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and four Zn atoms. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interface and optical properties of Zn 1-x Mg x O films with Mg content of more than 70% grown on the (1$\bar{2}$10)-ZnO substrates

Fabricating Zn 1-x MgxO films with a high Mg content is key to their applications in deep-ultraviolet optoelectronic devices. In this work, we report the preparation of Zn1-xMgxO films on ($1\bar{2}10$)-ZnO substrates by molecular beam epitaxy. The Zn 1-x Mg x O/($1\bar{2}10$)-ZnO structure is revealed by x-ray diffraction and high-resolution transmission electron microscopy. Remarkably, no cubic MgO is observed for films with 74.6% Mg content; the film shows mainly the wurtzite structure with some intermediate phases at the interface. Photoluminescence spectra show that the film exhibits good optoelectronic properties with a bandgap of 4.6 eV. This work provides a new avenue for the fabrication of deep-ultraviolet Zn 1-x Mg x O films.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Materials Data on Zn11SbRu3 by Materials Project

Ru3Zn11Sb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to ten Zn and one Sb atom. There are a spread of Ru–Zn bond distances ranging from 2.48–2.82 Å. The Ru–Sb bond length is 2.70 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight Zn and two equivalent Sb atoms. There are a spread of Ru–Zn bond distances ranging from 2.56–2.76 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Ru–Sb bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ru, one Zn, and two equivalent Sb atoms. The Zn–Zn bond length is 2.96 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.70 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to three Ru, four Zn, and one Sb atom. There are a spread of Zn–Zn bond distances ranging from 2.62–2.94 Å. The Zn–Sb bond length is 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ru, four Zn, and one Sb atom. There are two shorter (2.60 Å) and one longer (2.97 Å) Zn–Zn bond lengths. The Zn–Sb bond length is 2.99 Å. In the fifth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and four equivalent Zn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Ru and eight Zn atoms. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to four Ru, six Zn, and one Sb atom. The Zn–Sb bond length is 2.89 Å. Sb is bonded in a 9-coordinate geometry to four Ru and nine Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

XANES reflects coordination change and underlying surface disorder of zinc adsorbed to silica

In this work, zinc K -edge X-ray absorption near-edge structure (XANES) spectroscopy of Zn adsorbed to silica and Zn-bearing minerals, salts and solutions was conducted to explore how XANES spectra reflect coordination environment and disorder in the surface to which a metal ion is sorbed. Specifically, XANES spectra for five distinct Zn adsorption complexes (Zn ads ) on quartz and amorphous silica [SiO 2(am) ] are presented from the Zn–water–silica surface system: outer-sphere octahedral Zn ads on quartz, inner-sphere octahedral Zn ads on quartz, inner-sphere tetrahedral Zn ads on quartz, inner-sphere octahedral Zn ads on SiO 2(am) and inner-sphere tetrahedral Zn ads on SiO 2(am) . XANES spectral analysis of these complexes on quartz versus SiO 2(am) reveals that normalized peak absorbance and K -edge energy position generally decrease with increasing surface disorder and decreasing Zn–O coordination. On quartz, the absorption-edge energy of Zn ads ranges from 9663.0 to 9664.1 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On SiO 2(am) , the absorption-edge energy of Zn ads ranges from 9662.3 to 9663.4 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On both silica substrates, octahedral Zn ads presents a single K -edge peak feature, whereas tetrahedral Zn ads presents two absorbance features. The energy space between the two absorbance peak features of the XANES K -edge of tetrahedral Zn ads is 2.4 eV for Zn on quartz and 3.2 eV for Zn on SiO 2(am) . Linear combination fitting of samples with a mixture of Zn ads complex types demonstrates that the XANES spectra of octahedral and tetrahedral Zn ads on silica are distinct enough for quantitative identification. These results suggest caution when deciphering Zn speciation in natural samples via linear combination approaches using a single Zn ads standard to represent sorption on a particular mineral surface. Correlation between XANES spectral features and prior extended X-ray absorption fine structure (EXAFS) derived coordination environments for these Zn ads on silica samples provides insight into Zn speciation in natural systems with XANES compatible Zn concentrations too low for EXAFS analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Zinc-based cyclens containing pyridine and cross-bridges: X-ray and DFT structures, Lewis acidity, gas-phase acidity, and p K a values

Herein it is well known that catalytic centers containing the zinc(II) ion can act as both Lewis and Bronsted-Lowry acids. In addition to coordination number, the Zn coordination geometry can also strongly impact the acidity of the active site, no matter what measure of acidity is considered. Herein, we report the first pentacoordinate, zinc-ammonia complex containing a pyridine based tetraazamacrocycle, [(pyclen)Zn(NH 3 )](PF 6 ) 2 , that has applications in Lewis acid catalysis. From this structure, we obtain binding energies and acidities for a series of related pyclen and cross-bridged cyclen type tetraazamacrocycles comprising the pentacoordinate N 4 Zn(II)–OH 2 entity, collectively referred to as [(R-cyclen)Zn–OH 2 ] 2+ . Results from gas- and aqueous-phase density functional theory (M05-2X) and ab initio (MP2) calculations reported herein demonstrate that molecular geometry has a substantial influence on both the Zn–OH x binding strengths and the deprotonation energy of coordinated H 2 O, but not necessarily in a predicable way. While generally more constrained N–Zn–N coordination leads to greater Zn–OH 2 binding energies (Lewis acidities), the corresponding Lewis acidities of the complexes don’t always correlate with the Zn–OH 2 bond lengths nor the (Bronsted) acidity of the coordinated H 2 O. Additionally, the order of the Lewis acid strength of the [(R-cyclen)Zn(II)] complexes changes as the basic –OH 2 ligand is replaced with its –OH counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Magnetosynthesis Effect on the Structure and Ground State of Cu 2+ -Based Antiferromagnets

Synthetic variables can have an outsized influence on the crystal structure and magnetic properties of a material, particularly those of quantum materials. In this work, we investigate the impact of synthesis under a magnetic field (magnetosynthesis) on the crystal structure and magnetic properties of several Cu 2+ (S = 1/2)-based materials with antiferromagnetic interactions and varying levels of magnetic frustration, from simple antiferromagnets to a quantum spin liquid. Here, we develop methods to apply small (0.09–0.37 T) magnetic fields during low-temperature hydrothermal, evaporative, and rehydration syntheses of the simple antiferromagnet CuCl 2 ·2H 2 O, the canted antiferromagnet (Cu,Zn) 3 Cl 4 (OH) 2 ·2H 2 O, the frustrated and canted antiferromagnet atacamite Cu 2 (OH) 3 Cl, and the highly frustrated quantum spin liquid herbertsmithite Cu 3 Zn(OH) 6 Cl 2 . We report the first single-crystal X-ray structural determination of the Cu 3 Cl 4 (OH) 2 ·2H 2 O structure type and probe the stability of this phase both experimentally and computationally. Atacamite Cu 2 (OH) 3 Cl synthesized under a 0.19 T field experiences a 0.15 K (∼3%) decrease in its Néel transition temperature. This result suggests that magnetosynthesis with small applied fields may have a very subtle influence upon the magnetic properties of moderately magnetically frustrated 3 d materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking nitrous oxide adsorption and activation in metal–organic frameworks bearing coordinatively unsaturated metal centers

Anthropogenic emissions of N 2 O, the third most abundant greenhouse gas after CO 2 and CH 4 , are contributing to global climate change. Although metal–organic frameworks (MOFs) have been widely studied as adsorbents for CO 2 and CH 4 , less effort has focused on the use of MOFs to remove N 2 O from emission streams or from air. Further, N 2 O activation would enable its use as an inexpensive oxidant for fine chemical synthesis. Here, in this paper, we identify features that contribute to strong binding and high uptake of N 2 O at coordinatively unsaturated metal sites in the M 2 Cl 2 (btdd) (M = Mn, Co, Ni, Cu; btdd 2– = bis(1,2,3-triazolo[4,5-b],[4',5'-i])dibenzo[1,4]dioxin) and M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn; dobdc 4– = 2,5-dioxido-1,4-benzenedicarboxylate) series of MOFs. Combined experimental and computational studies suggest that N 2 O adsorption at open-metal-sites is primarily based on electrostatic interactions, rather than π-backbonding, causing MOFs with more Lewis acidic metal centers to be superior N 2 O adsorbents. As a result, Mg 2 (dobdc) demonstrates strong binding and record-setting N 2 O uptake (8.75 mmol g –1 at 1 bar and 298 K). Using density functional theory (DFT) to characterize reactive intermediates and transition states, we demonstrate that N 2 O activation to form a M(IV)–oxo species and N 2 is thermodynamically favorable in Mn 2 (dobdc) and Fe 2 (dobdc) but appears to be kinetically limited in Mn 2 (dobdc). Our work lays a foundation for understanding N 2 O adsorption and activation in MOFs, paving the way for the design of promising next-generation materials for N 2 O capture and utilization.

36 MATERIALS SCIENCE↗