SEARCH · Engineering Papers
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
RbV3Cd4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.44 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.36–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.27–2.33 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms.