Materials Data on U2AsPNO19 by Materials Project

Abstract

(U2AsPNO14)2(O2)5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one oxygen molecule; one trioxidane molecule; and one U2AsPNO14 sheet oriented in the (0, 0, 1) direction. In the U2AsPNO14 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two equivalent AsO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two equivalent AsO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. All As–O bond lengths are 1.71 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. N is bonded in a 2-coordinate geometry to three O atoms. There is two shorter (1.17 Å) and one longer (1.93 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one N atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom.