Materials Data on KRe4O8F13 by Materials Project

Abstract

KRe2O4F7(ReO2F3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two ReO2F3 ribbons oriented in the (0, 1, 0) direction and two KRe2O4F7 sheets oriented in the (1, 0, 0) direction. In each ReO2F3 ribbon, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In each KRe2O4F7 sheet, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both K–O bond lengths are 3.04 Å. There are a spread of K–F bond distances ranging from 2.80–3.27 Å. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom.