Materials Data on La4As2S5O4 by Materials Project

Abstract

La4As2S5O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The La–S bond length is 3.44 Å. There are a spread of La–O bond distances ranging from 2.39–2.45 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.43 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The La–S bond length is 3.42 Å. There are a spread of La–O bond distances ranging from 2.39–2.44 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.44 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four S2- atoms to form corner-sharing AsS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.27–2.72 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three As3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra.