Materials Data on U2CuP2(H4O5)4 by Materials Project

Abstract

UPO6UCuP(H8O7)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one UCuP(H8O7)2 sheet oriented in the (0, 0, 1) direction and one UPO6 sheet oriented in the (0, 0, 1) direction. In the UCuP(H8O7)2 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.99 Å) and one longer (2.36 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. There are four 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five 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 distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.