Materials Data on UP3O11 by Materials Project

Abstract

UP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.42 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.40 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 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 two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted linear geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted 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 single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one U atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one U atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one U and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the twenty-first O site, O is bonded in a single-bond geometry to one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom.