Materials Data on TlCrO4 by Materials Project
CrTlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr5+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Tl3+ atom.