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Materials Data on Al(MoS2)4 by Materials Project

Al(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.35 Å) and three longer (2.62 Å) Mo–S bond lengths. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent MoS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Al–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Cr(MoS2)2 by Materials Project

Cr(MoS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mo–S bond distances ranging from 2.37–2.64 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.45–2.51 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cr–S bond distances ranging from 2.45–2.53 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Al(MoS2)4 by Materials Project

Al(MoS2)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.34–2.63 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.64 Å) Mo–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with nine equivalent MoS6 octahedra and corners with three equivalent MoS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. All Al–S bond lengths are 2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third S2- site, S2- is bonded to three Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on MoS2 by Materials Project

MoS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.52 Å. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Al(MoS2)12 by Materials Project

Al(MoS2)12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.55 Å. In the fifth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the sixth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the seventh Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the eighth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the ninth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. All Al–S bond lengths are 2.26 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the twelfth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fifteenth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+3.75+ and one Al3+ atom. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ti(MoS2)2 by Materials Project

Ti(MoS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ga2Ge(MoS2)8 by Materials Project

Ga2Ge(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two equivalent GaS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.60 Å. In the second Mo+2.75+ site, Mo+2.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.62 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with four equivalent MoS5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.31 Å) and two longer (2.33 Å) Ga–S bond lengths. Ge4+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mo+2.75+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to three equivalent Mo+2.75+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ti(MoS2)2 by Materials Project

Ti(MoS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–S bond distances ranging from 2.40–2.62 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.61 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Al3(MoS2)8 by Materials Project

Al3(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with four AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.68 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with five AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Al–S bond lengths are 2.17 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.31 Å) and two longer (2.33 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.88+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.88+ atoms. In the third S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on GaGe(MoS2)4 by Materials Project

GaGe(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+2.25+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (3.01 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Ga–S bond lengths are 2.34 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to three equivalent Mo+2.25+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗

Dispersion of the Nonlinear Susceptibility of MoS2 and WS2 from Second-Harmonic Scattering Spectroscopy

Dispersion of the absolute second-order susceptibility of both MoS2 and WS2 is assessed on a wide spectral excitation range (710–1300 nm) by using second-harmonic scattering spectroscopy (SHS). SHS is an accurate ensemble measurement here applied on well-dispersed suspensions of monodisperse liquid-exfoliated nanosheets showing a high monolayer content. The as-derived, high susceptibility values shed light on the discrepancies between available literature values while evidencing resonances associated with the main excitonic transitions.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗

Atomlike interaction and optically tunable giant band-gap renormalization in large-area atomically thin MoS2

Coulomb interactions in atomically thin transition metal dichalcogenides can be dynamically engineered by exploiting the dielectric environment to control the optical and electronic properties. Here we demonstrate an optically tunable giant band-gap renormalization (BGR) ~1200 and 850 meV from the edge of the conduction band and complete suppression of the exciton absorption in large-area single-layer (1L) and three-layer (3L) MoS2, respectively. The observed giant BGR is two orders of magnitude larger than that in the conventional semiconductors, and it persists for tens of ps. Strikingly, our results demonstrate photoinduced transparency at the electronic band gap using an intense optical field at room temperature. Exciton bleach recovery in 1L and 3L show a contrasting fluence-dependent response, demonstrating the layer-dependent optical tuning of exciton lifetime in a way that would be both reversible and real time. We find that the optical band gap (exciton resonance peak) shows a transient redshift followed by an anomalous blueshift from the lowest energy point as a function of the photo-generated carrier density. The observed exciton energy shift is analogous to atom-atom interactions, and it varies as a Lennard-Jones like potential as a function of the interexciton separation.

2D semiconductors↗

Lubrication with sputtered MoS2 films.

Sputtered MoS2 films (2000-6500 A) were deposited on highly polished metal surfaces. These films have a low coefficient of friction (0.03-0.04) at speeds of 40-80 rpm and loads of 250-1000 grams. At loads of 250 grams the wear lives are over 0.5 million cycles, but at 1000 gram loads, it decreases to 38,000 cycles. Friction experiments and tensile tests have indicated that sputtered films have a strong adherence to metal surfaces. Electron transmission, diffraction and scanning electron microscopy show that these films have an extremely small particle size, less than 30 A in diameter, and are very dense and free from observable pinholes. The high kinetic energy of these sputtered species, the submicroscopic particle size and the sputter-etched substrate surface is responsible for strong adhesion and cohesion of the sputtered film.

Spalvins, T.↗

Lubrication with sputtered MoS2 films.

Sputtered MoS2 films (2000-6500 A) were deposited on highly polished metal surfaces. These films have a low coefficient of friction (0.03-0.04) at speeds of 40-80 rpm and loads of 250-1000 grams. At loads of 250 grams, the wear lives are over 0.5 million cycles, but at 1000 gram loads, it decreases to 38,000 cycles. Friction experiments and tensile tests have indicated that sputtered films have a strong adherence to metal surfaces. Electron transmission, diffraction, and scanning electron microscopy show that these films have an extremely small particle size less than 30 A in diameter and are very dense and free from observable pinholes.

Spalvins, T.↗

Evidence of crystal structure in some sputtered MoS2 films.

Electron diffraction patterns and electron micrographs of molybdenum disulfide films sputtered on single-NaCl-crystal and electropolished-aluminum substrates are presented as evidence that crystalline MoS2 films can be sputtered onto various substrates in thicknesses up to 2 microns. Applied to Falex test pins and V-blocks, some of these films exhibited a wear life as long as 65 minutes at 1000 lb jaw load.

Lavik, M. T.↗

High field superconductivity in alkali metal intercalates of MoS2

In the search for better high temperature, high critical field superconductors, a class of materials was found which have layered structures and can be intercalated with various elements and compounds. Since a large number of compounds can be formed, intercalation provides a method of control of superconducting properties. They also provide the possible medium for excitonic superconductivity. Results of magnetic field studies are presented on alkali metal (Na, K, Rb, and Cs) intercalated MoS2 (2H polymorph).

Woollam, J. A.↗