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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InMoS2 by Materials Project

MoS2.In is Molybdenite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two indium molecules and two MoS2 sheets oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Mo3S4)2 by Materials Project

In(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (3.16 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗