Materials Data on LaCrS2O by Materials Project

Abstract

LaCrOS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to six S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.08–3.26 Å. There are two shorter (2.33 Å) and one longer (2.48 Å) La–O bond lengths. Cr3+ is bonded to five S2- and one O2- atom to form distorted edge-sharing CrS5O octahedra. There are a spread of Cr–S bond distances ranging from 2.42–2.54 Å. The Cr–O bond length is 2.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- 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 distorted corner and edge-sharing OLa3Cr tetrahedra.