Materials Data on Na4UC3O11 by Materials Project

Abstract

Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom.