Materials Data on Cr2Se3 by Materials Project

Abstract

Cr2Se3 crystallizes in the triclinic P-1 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, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.44–2.70 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeCr4 trigonal pyramid, an edgeedge with one SeCr5 square pyramid, and edges with two equivalent SeCr4 trigonal pyramids. In the third Se2- site, Se2- is bonded to four Cr3+ atoms to form distorted SeCr4 trigonal pyramids that share a cornercorner with one SeCr5 square pyramid, edges with two equivalent SeCr5 square pyramids, and an edgeedge with one SeCr4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.