Materials Data on La5Cu6S7O4 by Materials Project

Abstract

La5Cu6O4S7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three 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 2.97–3.24 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. Both La–S bond lengths are 3.20 Å. All La–O bond lengths are 2.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are one shorter (3.05 Å) and two longer (3.22 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.44 Å. There are four inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Cu+1.17+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+ and four Cu+1.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and four Cu+1.17+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three La3+ and four Cu+1.17+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.