Materials Data on BaU2P2O19 by Materials Project

Abstract

BaU2P2O19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. 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 four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.35 Å. There are two inequivalent P sites. In the first P site, 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 32–40°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, 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 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one U atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.30 Å) O–O bond length. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one Ba and one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.