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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaS2N by Materials Project

TaNS2 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two TaNS2 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.50 Å) Ta–S bond lengths. N1- is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta5+ and one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaS2N by Materials Project

TaNS2 is H-Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine equivalent NS6 cuboctahedra, edges with three equivalent NS6 cuboctahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NS6 cuboctahedra. All Ta–S bond lengths are 2.49 Å. N1- is bonded to six equivalent S2- atoms to form distorted NS6 cuboctahedra that share corners with nine equivalent TaS6 pentagonal pyramids, edges with six equivalent NS6 cuboctahedra, edges with three equivalent TaS6 pentagonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are three shorter (3.44 Å) and three longer (3.45 Å) N–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and three equivalent N1- atoms.

36 MATERIALS SCIENCE↗