Materials Data on Ta4MnS8 by Materials Project

Abstract

Ta4MnS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.50 Å) Ta–S bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Ta–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Mn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.50+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.