Materials Data on ThH4(C2O5)2 by Materials Project

Abstract

ThH4(C2O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ThH4(C2O5)2 sheets oriented in the (1, 0, 0) direction. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.49–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.