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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.24 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.23 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of V–O bond distances ranging from 1.70–2.16 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.27 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.31 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.88–2.08 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of V–O bond distances ranging from 1.72–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the sixth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the thirteenth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
NASA NTRS1986

Examination of design options for 35 Ah ambient temperature Li-TiS sub 2 cells

The Jet Propulsion Laboratory is actively engaged in the development of ambient temperature rechargable lithium cells for future NASA geosynchronous Earth orbit (GEO) missions. To achieve these ambitious goals, Li-TiS2, Li-MoS3, and Li-V6O13 systems were examined in detail. Among these three, the Li-TiS2 system has shown the longest life cycle and highest rate capability. Experimental Li-TiS2 batteries (10.5 V, 0.4 Ah) developed in-house have completed eight simulated and accelerated GEO seasons successfully. Inview of the encouraging results, the design options were examined for a scaled-up Li-TiS2 cell. It is hoped that the results of these studies will provide guidelines for prioritizing the research efforts and guiding the selection of optimized materials. Designs for 35 Ah Li-TiS2 cell were examined because present day geosynchronous satellites are powered by batteries of 35 Ah capacity. A computer program was developed to evaluate the influence of various design parameters on the specific energy and the rate capability of the cells.

Shen, D. H.↗
NASA NTRS1989

Advances in ambient temperature secondary lithium cells

The Jet Propulsion Laboratory is involved in a Research and Development program sponsored by NASA/OAST on the development of ambient temperature secondary lithium cells for future space applications. Some of the projected applications are planetary spacecraft, planetary rovers, and astronaut equipment. The main objective is to develop secondary lithium cells with greater than 100 Wh/kg specific energy while delivering 1000 cycles at 50 percent Depth of Discharge (DOD). To realize these ambitious goals, the work was initially focused on several important basic issues related to the cell chemistry, selection of cathode materials and electrolytes, and component development. The performance potential of Li-TiS2, Li-MoS3, Li-V6O13 and Li-NbSe3 electrochemical systems was examined. Among these four, the Li-TiS2 system was found to be the most promising system in terms of realizable specific energy and cycle life. Some of the major advancements made so far in the development of Li-TiS2 cells are in the areas of cathode processing technology, mixed solvent electrolytes, and cell assembly. Methods were developed for the fabrication of large size high performance TiS2 cathodes. Among the various electrolytes examined, 1.5M LiAsF6/EC + 2-MeTHF mixed solvent electrolyte was found to be more stable towards lithium. Experimental cells activated with this electrolyte exhibited more than 300 cycles at 100 percent Depth of Discharge. Work is in progress in other areas such as selection of lithium alloys as candidate anode materials, optimization of cell design, and development of 5 Ah cells. The advances made at the Jet Propulsion Laboratory on the development of secondary lithium cells are summarized.

Subbarao, S.↗
NASA NTRS1989

Advances in ambient temperature secondary lithium cells

The goal is to develop secondary lithium cells with a 100 Wh/kg specific energy capable of 1000 cycles at 50 percent DOD. The approach towards meeting this goal initially focused on several basic issues related to the cell chemistry, selection of cathode materials and electrolytes and component development. The performance potential of Li-TiS2, Li-MoS3, Li-V6O13 and Li-NbSe3 electrochemical systems was examined. Among these four, the Li-TiS2 system was found to be the most promising system in terms of achievable specific energy and cycle life. Major advancements to date in the development of Li-TiS2 cells are in the areas of cathode processing technology, mixed solvent electrolytes, and cell assembly. A summary is given of these advances.

Subbarao, S.↗
NASA NTRS1990

Advances in ambient temperature secondary lithium cells

The goal of the NASA/OAST sponsored program on the development of ambient-temperature secondary lithium cells for future space applications is to develop cells with a 100 W h/kg specific energy and capable of 1000 cycles at 50-percent depth of discharge. This paper examines the performance potentials of Li-TiS2, Li-MoS3, Li-V6O13, and Li-NbSe3 electrochemical systems at ambient temperature, together with cycle life and safety characteristics. Of these four, the Li-TiS2 system was found to be the most promising in terms of achievable specific energy and cycle life. Major advances made on the development of secondary lithium cells, which are in the areas of cathode processing technology, mixed solvent electrolytes, and cell assembly, are summarized.

Subbarao, S.↗