Materials Data on TlReO4 by Materials Project

Abstract

ReTlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.08 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.33 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.98–3.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and three equivalent Tl1+ atoms.