Materials Data on Mo2P4C14SNCl4 by Materials Project

Abstract

Mo2C5PNSCl4(PC3)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four allylphosphine molecules, one Mo2C5PNSCl4 cluster, and one PC3 cluster. In the Mo2C5PNSCl4 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to one N3-, one S2-, and two Cl1- atoms. The Mo–N bond length is 1.81 Å. The Mo–S bond length is 2.35 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Mo–S bond length is 2.30 Å. There are a spread of Mo–Cl bond distances ranging from 2.35–2.45 Å. There are five inequivalent C+1.64- sites. In the first C+1.64- site, C+1.64- is bonded in a distorted linear geometry to one C+1.64- and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the second C+1.64- site, C+1.64- is bonded in a single-bond geometry to one C+1.64- atom. In the third C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to two C+1.64- and one P5+ atom. There is one shorter (1.38 Å) and one longer (1.54 Å) C–C bond length. The C–P bond length is 1.83 Å. In the fourth C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to three C+1.64- atoms. Both C–C bond lengths are 1.39 Å. In the fifth C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to two C+1.64- and one P5+ atom. The C–P bond length is 1.77 Å. P5+ is bonded in a 3-coordinate geometry to two C+1.64- and one Cl1- atom. The P–Cl bond length is 2.75 Å. N3- is bonded in a linear geometry to one Mo6+ and one C+1.64- atom. S2- is bonded in a 2-coordinate geometry to two Mo6+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ and one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the PC3 cluster, there are three inequivalent C+1.64- sites. In the first C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to three C+1.64- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–C bond length. In the second C+1.64- site, C+1.64- is bonded in a 1-coordinate geometry to two C+1.64- and one P5+ atom. The C–C bond length is 1.51 Å. The C–P bond length is 1.76 Å. In the third C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to two C+1.64- and one P5+ atom. The C–P bond length is 1.79 Å. P5+ is bonded in a 1-coordinate geometry to two C+1.64- atoms.