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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Towards understanding the magnetic properties of the breathing pyrochlore compound Ba3Yb2Zn5O11through single-crystal studies

Abstract Ba 3 Yb 2 Zn 5 O 11 is exceptional among breathing pyrochlore compounds for being in the nearly-decoupled limit where inter-tetrahedron interactions are weak, hosting isolated clusters or molecular magnet-like tetrahedra of magnetic ytterbium (Yb 3+ ) ions. In this work, we present the study carried out on single-crystal samples of the breathing pyrochlore Ba 3 Yb 2 Zn 5 O 11 , using a variety of magnetometry and neutron scattering techniques along with theoretical modeling. We employ inelastic neutron scattering to investigate the magnetic dynamics as a function of applied field (with respect to both magnitude and direction) down to a temperature of 70 mK, where inelastic scattering reveals dispersionless bands of excitations as found in earlier powder sample studies, in good agreement with a single-tetrahedron model. However, diffuse neutron scattering at zero field and dc-susceptibility at finite field exhibit features suggesting the presence of excitations at low-energy that are not captured by the single tetrahedron model. Analysis of the local structure down to 2 K via pair distribution function analysis finds no evidence of structural disorder. We conclude that effects beyond the single tetrahedron model are important in describing the low-energy, low-temperature physics of Ba 3 Yb 2 Zn 5 O 11 , but their nature remains undetermined.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantifying and Suppressing Proton Intercalation to Enable High-Voltage Zn-Ion Batteries

Rechargeable Zn-ion batteries (ZIBs) are widely regarded as promising candidates for large-scale energy storage applications. Like most multivalent battery systems (based on Zn, Mg, Ca, etc.), further progress in ZIB development relies on the discovery and design of novel cathode hosts capable of reversible Zn 2+ (de)intercalation. This work employs VPO 4 F as a ZIB cathode and explores ensuing intercalation mechanisms along with interfacial dynamics during cycling to quantify the water dynamics in concentrated electrolytes and/or hybrid aqueous-non aqueous (HANEs) electrolyte(s). Like most oxide-based cathode materials, proton (H + ) intercalation dominates electrochemical activity during discharge of Zn x H y VPO 4 F in aqueous media due to the hydroxylated nature of the interface. Such H + electrochemistry diminishes low-rate and/or long-term electrochemical performance of ZIBs which inhibits implementation for practical applications. Thus, quantification of the water dynamics in various electrolytes is demonstrated for the first time. Detailed investigations of water mobility in various concentrated electrolytes and HANEs systems enable the design of an electrolyte that enhances aqueous anodic stability and suppresses water/proton activity during discharge. Tuning Zn 2+ /H + intercalation kinetics simultaneously allows for a high voltage (1.9 V) and long-lasting aqueous zinc-ion battery: Zn|Zn(OTf) 2 · n H 2 O-PC|Zn x H y VPO 4 F.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Zn(SnO2)2 by Materials Project

ZnSn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.70–2.82 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.15–2.24 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.15–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent Sn3+ atoms to form distorted edge-sharing OZn2Sn3 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaSe2)2 by Materials Project

ZnGa2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaTe2)2 by Materials Project

ZnGa2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. All Zn–Te bond lengths are 2.69 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InTe2)2 by Materials Project

ZnIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InSe2)2 by Materials Project

ZnIn2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight InSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(OF)2 by Materials Project

ZnF2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two ZnF2 ribbons oriented in the (1, 0, 0) direction. In each ZnF2 ribbon, Zn is bonded in a square co-planar geometry to four F atoms. All Zn–F bond lengths are 1.98 Å. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Zn atoms. In the second F site, F is bonded in a water-like geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight equivalent GaS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight equivalent GaS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.97 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZn2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CO2)2 by Materials Project

ZnC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.00–2.41 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InSe2)2 by Materials Project

ZnIn2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NCl)2 by Materials Project

ZnN2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four ZnN2Cl2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent N and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.17 Å. Both Zn–Cl bond lengths are 2.16 Å. N is bonded in a single-bond geometry to one Zn2+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO6)2 by Materials Project

(ZnO5)2(NO3)4O2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four water molecules, and four ZnO5 clusters. In each ZnO5 cluster, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.84–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InS2)2 by Materials Project

ZnIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–S bond lengths are 2.41 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗