Materials Data on MoSF4 by Materials Project

Abstract

MoSF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four MoSF4 ribbons oriented in the (0, 1, 0) direction. In two of the MoSF4 ribbons, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.08 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.46 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In two of the MoSF4 ribbons, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.89–2.47 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to one S2- and five F1- atoms. The Mo–S bond length is 2.09 Å. There are a spread of Mo–F bond distances ranging from 1.88–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.