Materials Data on La2Cu2SeSO2 by Materials Project

Abstract

La2Cu2SeSO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La2Cu2SeSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.30 Å. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing CuSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.54 Å. Both Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.