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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoCl3 by Materials Project

MoCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MoCl3 sheet oriented in the (0, 0, 1) direction. Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.50 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl3 by Materials Project

MoCl3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.50 Å. In the second Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl3 by Materials Project

MoCl3 is Aluminum trichloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MoCl3 sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.46–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl3 by Materials Project

MoCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded to six Cl1- atoms to form distorted edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.38–2.58 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl4 by Materials Project

MoCl4 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one hexachloromolybdenum molecule and one MoCl3 sheet oriented in the (0, 0, 1) direction. In the MoCl3 sheet, Mo4+ is bonded to six equivalent Cl1- atoms to form edge-sharing MoCl6 octahedra. All Mo–Cl bond lengths are 2.45 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗