Materials Data on LaCrSe2O by Materials Project

Abstract

LaCrOSe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to two equivalent Se2- and three equivalent O2- atoms. There are one shorter (3.17 Å) and one longer (3.24 Å) La–Se bond lengths. There are two shorter (2.36 Å) and one longer (2.45 Å) La–O bond lengths. Cr3+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing CrSe5O octahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.66 Å. The Cr–O bond length is 2.03 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. O2- is bonded to three equivalent La3+ and one Cr3+ atom to form a mixture of edge and corner-sharing OLa3Cr tetrahedra.