Materials Data on La4As2(S2O)3 by Materials Project

Abstract

La4As2(S2O)3 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.03–3.20 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.07–3.22 Å. There are a spread of La–O bond distances ranging from 2.37–2.50 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+, one As3+, and two equivalent O2- atoms. Both S–O bond lengths are 3.21 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two La3+ and one As3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent S2- atoms to form distorted OLa4S2 tetrahedra that share corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa4 tetrahedra, and faces with two equivalent OLa4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra.