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DOE OSTI2020

Materials Data on Mo2Cl4O by Materials Project

Mo2OCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing MoCl4O trigonal bipyramids. The Mo–O bond length is 1.97 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.55 Å. In the second Mo3+ site, Mo3+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing MoCl4O trigonal bipyramids. The Mo–O bond length is 1.97 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.56 Å. O2- is bonded in a bent 120 degrees geometry to two Mo3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl3O by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl2O by Materials Project

MoOCl2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two MoOCl2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing MoCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.93 Å. All Mo–Cl bond lengths are 2.51 Å. O2- is bonded in a linear geometry to two equivalent Mo4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3Cl4O9 by Materials Project

Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.

36 MATERIALS SCIENCE↗