Materials Data on TlCr3Se5 by Materials Project

Abstract

Cr3TlSe5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.53 Å) and two longer (2.57 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.60 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.50–2.67 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.76 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded to five Cr3+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.