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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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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3V3O8 by Materials Project

K3V(VO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent VO6 octahedra. There are six shorter (3.06 Å) and six longer (3.34 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.13 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All V–O bond lengths are 2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and one V+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVO3 by Materials Project

KVO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3VO4 by Materials Project

K3VO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form KO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.63 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent KO4 tetrahedra. All K–O bond lengths are 2.76 Å. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight equivalent KO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All V–O bond lengths are 1.76 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV3O8 by Materials Project

KV3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.43 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV4O10 by Materials Project

KV4O10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KV4O10 sheets oriented in the (0, 0, 1) direction. K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are four shorter (2.72 Å) and two longer (2.82 Å) K–O bond lengths. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V+4.75+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVO3 by Materials Project

KVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All K–O bond lengths are 2.72 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3VO8 by Materials Project

K3VO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent VO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent VO8 hexagonal bipyramids. There are four shorter (2.79 Å) and four longer (2.84 Å) K–O bond lengths. V is bonded to eight O atoms to form distorted VO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and four longer (1.98 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one V, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded to three K, one V, and one O atom to form distorted OK3VO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one VO8 hexagonal bipyramid, corners with ten equivalent OK3VO trigonal bipyramids, and an edgeedge with one OK3VO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2V3O8 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 K3VO4 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 KV6O11 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 K2V8O21 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↗