Materials Data on La2CuSbS5 by Materials Project
La2CuSbS5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.09–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.13 Å. Cu1+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.39 Å) Cu–S bond lengths. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (2.52 Å) and one longer (2.93 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+, one Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu1+ atom. In the third S2- site, S2- is bonded to four La3+ and two equivalent Sb3+ atoms to form distorted corner-sharing SLa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.