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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaMoS4 by Materials Project

TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one TaMoS4 sheet oriented in the (0, 0, 1) direction. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.47 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMoS4 by Materials Project

TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3MoS8 by Materials Project

TaMoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction and two TaS2 sheets oriented in the (1, 0, 0) direction. In each TaMoS4 sheet, Ta+4.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. There are two shorter (2.44 Å) and four longer (2.45 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.33+ and two equivalent Mo3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In each TaS2 sheet, there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms.

36 MATERIALS SCIENCE↗