Materials Data on KUPO7F by Materials Project

Abstract

KUPO7F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O and one F atom. There are a spread of K–O bond distances ranging from 2.73–3.40 Å. The K–F bond length is 3.01 Å. U is bonded to five O and two equivalent F atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two equivalent UO5F2 pentagonal bipyramids and corners with three equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are one shorter (2.35 Å) and one longer (2.39 Å) U–F bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO5F2 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the second O site, O is bonded in a single-bond geometry to one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one U, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one U, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. F is bonded in a 3-coordinate geometry to one K and two equivalent U atoms.