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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoCl4 by Materials Project

MoCl4 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one MoCl4 cluster. Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. 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 water-like geometry to two equivalent Mo4+ 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↗
DOE OSTI2020

Materials Data on Rb3(MoCl4)2 by Materials Project

Rb3(MoCl4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.97 Å. Mo+2.50+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl4 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↗