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Materials Data on U5VSb3 by Materials Project

U5VSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent V and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing UV2Sb5 pentagonal bipyramids. Both U–V bond lengths are 2.78 Å. There are a spread of U–Sb bond distances ranging from 3.09–3.27 Å. In the second U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Sb atoms. Both U–U bond lengths are 2.97 Å. All U–Sb bond lengths are 3.20 Å. V is bonded to six equivalent U atoms to form distorted face-sharing VU6 octahedra. Sb is bonded in a 9-coordinate geometry to nine U atoms.

36 MATERIALS SCIENCE↗

Materials Data on U3VSb5 by Materials Project

U3VSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.33+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.12–3.27 Å. V5+ is bonded to six equivalent Sb3- atoms to form face-sharing VSb6 octahedra. All V–Sb bond lengths are 2.79 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five equivalent U+3.33+ and two equivalent V5+ atoms to form a mixture of face, edge, and corner-sharing SbU5V2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.33+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗