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MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexachloromolybdenum molecules.
MoC4(NCl3)2C4N2Cl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two C4N2Cl clusters and two MoC4(NCl3)2 clusters. In each C4N2Cl cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.98 Å. N3- is bonded in a linear geometry to two C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In each MoC4(NCl3)2 cluster, Mo3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.26–2.80 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.75 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.
Mo2(NCl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent NCl12 cuboctahedra, faces with seven NCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to twelve Cl1- atoms to form NCl12 cuboctahedra that share corners with twelve NCl12 cuboctahedra, faces with six equivalent NCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are a spread of N–Cl bond distances ranging from 3.46–3.63 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with nine NCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven NCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of N–Cl bond distances ranging from 3.45–3.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms.