Materials Data on UC3NO8 by Materials Project

Abstract

UC3NO8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two UC3NO8 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.36 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N2- is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of N–O bond distances ranging from 2.91–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one C4+, and one N2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one N2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N2- atom.