Materials Data on Tl2CrO4 by Materials Project
Tl2CrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Cr–O bond length. There are four 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 2.88–3.52 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 2.77–3.23 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.34 Å. In the fourth 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 2.75–3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms.