Materials Data on UP2O7 by Materials Project

Abstract

UP2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.73 Å. In the second U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.