Materials Data on Nd2CO5 by Materials Project

Abstract

Nd2O2CO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom. In the third O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.