Materials Data on La4Mn(Cu3S5)2 by Materials Project

Abstract

La4MnCu6S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with four equivalent LaS7 pentagonal bipyramids, corners with six CuS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with five LaS7 pentagonal bipyramids, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–S bond distances ranging from 2.89–3.11 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with four equivalent LaS7 pentagonal bipyramids, corners with five CuS4 tetrahedra, edges with two equivalent MnS6 octahedra, edges with five LaS7 pentagonal bipyramids, and edges with five CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.88–3.06 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent LaS7 pentagonal bipyramids, corners with eight CuS4 tetrahedra, edges with six LaS7 pentagonal bipyramids, and edges with four CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.73 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with four CuS4 tetrahedra, edges with four LaS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–67°. There are a spread of Cu–S bond distances ranging from 2.32–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share a cornercorner with one MnS6 octahedra, corners with four LaS7 pentagonal bipyramids, corners with five CuS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with three LaS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cu–S bond distances ranging from 2.32–2.48 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one MnS6 octahedra, corners with four LaS7 pentagonal bipyramids, corners with three CuS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with three LaS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+, one Mn2+, and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLa3MnCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two La3+, one Mn2+, and three Cu1+ atoms to form distorted SLa2MnCu3 octahedra that share a cornercorner with one SLa2MnCu3 octahedra and edges with four SLa3MnCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two La3+, one Mn2+, and three Cu1+ atoms.