Materials Data on Ta7S12 by Materials Project

Abstract

Ta7S12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta7S12 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ta+3.43+ sites. In the first Ta+3.43+ site, Ta+3.43+ is bonded to six S2- atoms to form a mixture of distorted face and edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.43+ site, Ta+3.43+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the third Ta+3.43+ site, Ta+3.43+ is bonded to six equivalent S2- atoms to form a mixture of face and corner-sharing TaS6 octahedra. All Ta–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.43+ atoms to form a mixture of distorted edge and corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.43+ atoms.