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13 records
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 MoCl5 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 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 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 MoCl5 by Materials Project

MoCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MoCl5 clusters. Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl5 by Materials Project

MoCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six MoCl5 clusters. In two of the MoCl5 clusters, Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.28–2.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In four of the MoCl5 clusters, Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl2 by Materials Project

MoCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoCl2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.39 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.

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 MoCl6 by Materials Project

MoCl6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three hexachloromolybdenum molecules. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.32 Å. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.

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 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↗
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 MoCl6 by Materials Project

MoCl6 is Hg_xSn structured and crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one hexachloromolybdenum molecule. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.31 Å. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗