Materials Data on UP2H2CO7 by Materials Project

Abstract

UCP2H2O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.