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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3V(SO5)2 by Materials Project

K3VO2(SO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form KO7 pentagonal bipyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.01 Å. V5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and an edgeedge with one KO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3VSO3 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 KV(SO4)2 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 KVSO6 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 KVS2O9 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 K3V(SO)2 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 K4V3S5O23 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 K3V2(S2O9)2 by Materials Project

K3V2(S2O9)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.21 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.44 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.34 Å. There are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.04 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.04 Å. In the third V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. In the fourth V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V+4.50+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗