Optimization of Bi2O3 Content in CuO-Bi2O3 Cathodes for Secondary Zn Alkaline Batteries Leads to Improved Capacity and Cycling
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Wygant, Bryan Russell↗
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Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.42 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.81 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 is Antimony trioxide structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.52 Å.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Bi2O3 by Materials Project
Bi2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Bi3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form OBi4 tetrahedra that share corners with six equivalent OBi6 octahedra, corners with six equivalent OBi4 tetrahedra, edges with three equivalent OBi6 octahedra, and edges with three equivalent OBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. In the second O2- site, O2- is bonded to six equivalent Bi3+ atoms to form OBi6 octahedra that share corners with twelve equivalent OBi4 tetrahedra, edges with six equivalent OBi6 octahedra, and edges with six equivalent OBi4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Ba5(Bi2O3)7 by Materials Project
Ba5Bi10O17(BiO)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba5Bi10O17 sheet oriented in the (0, 0, 1) direction and two BiO sheets oriented in the (0, 0, 1) direction. In the Ba5Bi10O17 sheet, there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ba–O bond distances ranging from 2.59–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.83 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.98 Å. There are ten inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.84 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.28–2.98 Å. In the third Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the fourth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the fifth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.52–2.94 Å. In the sixth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–2.76 Å. In the seventh Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. In the eighth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. In the ninth Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the tenth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Bi+2.29+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Bi+2.29+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four equivalent Bi+2.29+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Bi+2.29+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi+2.29+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fourteenth O2- site, O2- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa5 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form distorted OBa4Bi trigonal bipyramids that share a cornercorner with one OBi4 tetrahedra, corners with eight OBa5 trigonal bipyramids, and edges with four equivalent OBa4Bi trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Bi+2.29+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+2.29+ atoms to form distorted OBi4 tetrahedra that share corners with six equivalent OBi4 tetrahedra and a cornercorner with one OBa4Bi trigonal bipyramid. In each BiO sheet, there are two inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.98 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi+2.29+ atoms.
36 MATERIALS SCIENCE↗
Exploring the ambient metastability of yttrium substituted Bi2O3 electrolyte materials
Not Available
36 MATERIALS SCIENCE↗
Theoretical Studies of the Discharge Mechanism of CuO Cathodes Modified with Bi2O3 in Rechargeable Zn/CuO Batteries.
Abstract not provided.
Acharya, Krishna↗
Improving secondary alkaline Zn-CuO batteries through the optimization of total Bi2O3 content in the CuO cathode
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Wygant, Bryan Russell↗
Rapid Identification of Synthetic Routes to Functional Metastable Phases Using X-ray Probed Laser Anneal Mapping (XPLAM) Time-Temperature Quench Maps
Many material systems have known or predicted functional phases that are metastable at standard temperature and pressure. While substantial advances have been made in the high-throughput and combinatorial synthesis of materials with a range of stoichiometries, investigation of thermal processing remains largely the domain of iterative uniform anneals or static gradients. Here we develop X-ray probed laser anneal mapping (XPLAM), a high throughput technique coupling spatially resolved X-ray diffraction with microsecond to millisecond laser gradient anneals to produce temperature–dwell–transformation (TDT) diagrams of the phase as a function of quench time and temperature. In addition to showing regimes where specific metastable phases form preferentially, TDT diagrams provide insight into the submillisecond kinetics of solid–solid phase transitions. This is a unique tool for mapping reaction pathways for metastable phases. As a first demonstration of XPLAM, we study Bi2O3, which has a rich set of polytypes, including the d-phase with an exceptionally high oxygen ion conductivity. We demonstrate the first annealing-driven synthesis of room temperature d-Bi2O3. We expect XPLAM to prove a powerful technique for rapid identification of synthetic routes to metastable phases and to generate the exhaustive data sets required for machine learning-guided exploration of materials processing.
36 MATERIALS SCIENCE↗
Glass-bonded ceramic waste forms for immobilization of radioiodine from caustic scrubber wastes
Glass-bonded sodalite composite waste forms have been developed for the immobilization of liquid radioactive wastes resulting from off-gas treatment during aqueous reprocessing of used nuclear fuel, with a particular focus on 129I. The proposed composite waste form is comprised of aluminosilicate ceramic phases containing volatile radionuclides bonded with a glassy matrix. In this work, a suite of ten candidate low-temperature glass binders (ZnO-Bi2O3-based glasses and a Na2O-B2O3-SiO2 glass) were examined. Six glasses were mixed with caustic scrubber waste simulant previously converted into a sodalite-rich material (to provide glass fractions of 10 and 20 wt.%), uniaxially pressed into pellets, and sintered at 350 °C or 550 °C for 8 h in air. Iodine retention after heat treatment was assessed by neutron activation analysis, showing retention of 67-100 % of expected iodine. The aqueous durabilities of the resulting materials were then determined, following the ASTM C1308 standard test, showing iodine releases of 1 to 23 g m-2 after 4 d. The cumulative iodine release for the best performing system (a zinc-bismuth-borate glass binder) was <1 g m-2, and its iodine retention from processing was 67 %. The iodine releases compared favorably with other waste forms. In parallel, this best-performing composition was also consolidated via hot isostatic pressing (HIP) in a stainless-steel canister at 550 °C for 2 h under 100 MPa pressure. The HIPed sample was produced at the ~20 g scale and showed improved densification and minimal reaction with the canister.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Breaking atomic-level ordering via biaxial strain in functional oxides: A DFT study
Oxygen vacancies are found to play a crucial role in inducing many functional properties at the heterointerfaces in complex oxides. Gaining better control over the properties requires an understanding of the atomic structure of oxygen vacancies at the heterointerfaces. In this paper, we elucidate the effects of the interfacial strain on the oxygen-vacancy ordering in fluorite δ-Bi 2 O 3 and perovskite LaNiO 2.5 using first-principles calculations. By applying biaxial strains, we find that the <110>-<111> oxygen vacancy order in δ-Bi2O3 is broken, resulting in a faster diffusion of oxygen ions. Similarly, the biaxial strain is used to leverage both ordered and disordered arrangements of vacancies in LaNiO 2.5 . Besides the vacancy order, we find that the biaxial strain can also be used to break the cation order in Gd 2 Ti 2 O 7 , where Gd and Ti antisites can be created on the cation sublattice, which leads to enhanced radiation tolerance and higher oxygen diffusivity. Overall, these results indicate that the biaxial strain that is commonly present at heterointerfaces can be used to gain control over both ordered and disordered arrangements of defects, potentially opening new opportunities to functionalize complex oxides.
36 MATERIALS SCIENCE↗