Materials Data on UMn(OF2)3 by Materials Project

Abstract

UMn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. Mn7+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Mn–O bond length. There is two shorter (1.93 Å) and two longer (1.95 Å) Mn–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom.