DOI: 10.17188/1665191
title: Materials Data on Mo2H33C13S2N4Cl3O5 by Materials Project

description: Mo2C9N3H21S2O5Cl3N(CH3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetramethylammonium molecules and two Mo2C9N3H21S2O5Cl3 clusters. In each Mo2C9N3H21S2O5Cl3 cluster, there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to two S2-, two O2-, and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Mo–S bond lengths. There are one shorter (1.73 Å) and one longer (2.33 Å) Mo–O bond lengths. There are one shorter (2.49 Å) and one longer (2.53 Å) Mo–Cl bond lengths. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to two S2-, three O2-, and one Cl1- atom. There are one shorter (2.37 Å) and one longer (2.41 Å) Mo–S bond lengths. There are a spread of Mo–O bond distances ranging from 1.73–2.27 Å. The Mo–Cl bond length is 2.53 Å. There are nine inequivalent C+0.92- sites. In the first C+0.92- site, C+0.92- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.25 Å. In the second C+0.92- site, C+0.92- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the third C+0.92- site, C+0.92- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the fourth C+0.92- site, C+0.92- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fifth C+0.92- site, C+0.92- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+0.92- site, C+0.92- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+0.92- site, C+0.92- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the eighth C+0.92- site, C+0.92- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.92- site, C+0.92- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.92- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.92- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.92- atoms. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.92- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two Mo4+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Mo4+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and one C+0.92- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and one C+0.92- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one C+0.92- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.