Materials Data on NaU4V3O20 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750015· OSTI ID:1750015

NaU4V3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.39 Å) and four longer (2.73 Å) Na–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 1.83–2.23 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1750015
• Report Number(s): mp-1221127
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-U-V
NaU4V3O20
crystal structure