Materials Data on Mo21S8 by Materials Project

Abstract

Mo21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Mo–S bond lengths. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Mo–S bond lengths. In the third Mo site, Mo is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.38–2.83 Å. In the fourth Mo site, Mo is bonded in a 1-coordinate geometry to one S atom. The Mo–S bond length is 2.63 Å. In the fifth Mo site, Mo is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Mo–S bond lengths are 2.41 Å. In the sixth Mo site, Mo is bonded in a square co-planar geometry to four equivalent S atoms. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Mo atoms. In the second S site, S is bonded in a 8-coordinate geometry to eight Mo atoms.