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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Factors Influencing Preferential Anion Interactions during Solvation of Multivalent Cations in Ethereal Solvents

Most multivalent secondary batteries have employed electrolytes composed of cyclic ether solvents such as tetrahydrofuran or linear glycol ether solvents (glymes) such as 1,2-dimethoxyethane (G1). A robust understanding of multivalent cation solvation tendencies in these classes of solvents provides insight into corresponding structure–property relationships which, in turn, promotes the design and discovery of improved electrolytes. In this work, our goal is to systematically address how electrolyte constituent properties, namely, ether solvent structure and dication size, direct the solvation interactions of divalent electrolytes and their resultant properties. This study utilizes pulsed-field gradient (PFG) nuclear magnetic resonance (NMR) spectroscopy in conjunction with Raman spectroscopy and ionic conductivity measurements to elucidate the preferential interactions between multivalent cations, anions, and solvent molecules along with their correlated ion dynamics. These investigations incorporate two representative divalent cations (Ca 2+ and Zn 2+ ) as well as two ethereal solvent representatives from both the cyclic ether and glyme structural classes. The results reveal that anions coordinate more readily with divalent cations in cyclic ethers than in glymes. Furthermore, the coordination of the anions with Ca 2+ , i.e., contact-ion pair (CIP) formation is more pronounced than with Zn 2+ in a glyme solvent of limited chain length (G1), providing insight into cation size effects that are important for translating solvation behavior across various multivalent electrolytes. Importantly, we find that specific anion coordination is more strongly controlled by solvent structure than by salt concentration in the practical range of 0.1–0.5 M. However, simply reducing these inner-sphere inter-ionic interactions by changing solvent structure does not necessarily de-correlate ionic motion. Instead, concentration-dependent changes in molar ionic conductivity suggest that second-shell interactions, i.e., solvent separated ion pairs (SSIPs), are prevalent in these electrolytes and that the solution dielectric constant, which is increased by the presence of dipolar ion pairs, is critical for controlling these interactions. These findings thus provide a basis for understanding the physical chemistry of multivalent battery electrolytes.

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

Materials Data on Zn(NO3)2 by Materials Project

Zn(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.16 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(H3C)2 by Materials Project

Zn(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two dimethylzinc molecules. Zn2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Zn–C bond lengths are 1.94 Å. C4- is bonded to one Zn2+ and three H1+ atoms to form corner-sharing CZnH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(H3C)2 by Materials Project

Zn(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylzinc molecules. Zn2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Zn–C bond lengths are 1.94 Å. C4- is bonded to one Zn2+ and three H1+ atoms to form corner-sharing CZnH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(BH4)2 by Materials Project

Zn(BH4)2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (1.88 Å) and four longer (2.18 Å) Zn–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SbO2)2 by Materials Project

Zn(SbO2)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO3)2 by Materials Project

Zn(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.24 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(PO3)2 by Materials Project

Zn(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AuF4)2 by Materials Project

Zn(AuF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. Zn2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Au3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.08 Å) Ag–O bond lengths. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.98 Å. O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Metal ion dopant-induced famatinite to chalcostibite phase transformation of copper antimony sulphide colloidal nanostructures: effect on photophysical and pseudocapacitance properties

Here, the strategic doping of transition metal ions into copper antimony sulphide (CAS) semiconducting nanostructures can significantly influence their photophysical and pseudocapacitive properties, for which there are few reports and therefore is the focus of this study. Accordingly, highly crystalline metal ion (Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ and Zn 2+ ) doped off-stoichiometric copper rich/poor, antimony-rich/poor, and sulphur-poor CAS nanostructures (10–23 nm) were grown via colloidal (hot-injection) synthesis using metal diethyldithiocarbamate precursors. Importantly, metal ion doping significantly influences the structure and composition of the off-stoichiometric CAS nanostructures. Data from powder X-ray diffraction, Raman spectroscopy, high-resolution scanning/transmission electron microscopy, and energy dispersive X-ray spectroscopy confirm that the heavier metal ion dopants induce a novel phase transformation from famatinite (fCAS) to chalcostibite (cCAS) nanostructures. The influence of the metal ion dopants is also observed in the optical properties of as-synthesized nanostructures. This involves blue-shifted ultraviolet-visible absorption, reduced Urbach tailing, and tunable bandgaps between 2.17 and 2.38 eV. Also, the doped nanostructures display broad visible-near infrared photoluminescence via a triple radiative pathway with relatively short decay lifetimes between 0.2 and 6.1 ns. This is mediated by electronic transitions involving intrinsic (copper/antimony/sulphur interstitial) and extrinsic (metal ion interstitial) defect states. Additionally, electrodes prepared from Mn 2+ -doped fCAS nanostructures show enhanced pseudocapacitance via Na+ surface adsorption and intercalation relative to undoped fCAS electrodes, while Zn 2+ -doped cCAS electrodes exhibit pseudocapacitance via a combination of Na+ surface adsorption, intercalation, and redox reactions. These electrodes exhibit reduced charge transfer resistance, improved electronic conductivity and notably enhanced specific capacitance (∼222 F g −1 ), and charge transport, as measured in 1 M Na 2 SO 4 electrolyte via cyclic voltammetry and electrochemical impedance spectroscopy. To this end, the discovery of the metal ion-induced phase transformation presents a new avenue for optimizing the functional properties of fCAS and cCAS nanostructures, highlighting the critical role of metal ion-related defects in controlling the optical and electrochemical properties, towards potential solar absorption and energy storage applications.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Zn(CoS2)2 by Materials Project

Zn(CoS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–S bond lengths are 2.35 Å. S2- is bonded to three equivalent Co3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent AgO6 octahedra. There are four shorter (2.22 Å) and two longer (2.23 Å) Ag–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 2.01 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Cu3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗