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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2NiS5 by Materials Project

Ta2NiS5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ta2NiS5 sheets oriented in the (0, 1, 0) direction. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one TaS6 octahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ta–S bond distances ranging from 2.44–2.57 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS4 tetrahedra and edges with four equivalent TaS6 octahedra. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ta4+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(NiS3)2 by Materials Project

Ta9(NiS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to two equivalent Ni and three S atoms to form a mixture of distorted edge and corner-sharing TaNi2S3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.40 Å) and two longer (2.53 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ni and three S atoms. Both Ta–Ni bond lengths are 2.98 Å. There are two shorter (2.52 Å) and one longer (2.55 Å) Ta–S bond lengths. Ni is bonded in a 6-coordinate geometry to nine Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni3S8 by Materials Project

Ta2Ni3S8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two equivalent NiS5 square pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent NiS5 square pyramids. There are a spread of Ta–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five S2- atoms to form NiS5 square pyramids that share corners with two equivalent TaS6 pentagonal pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent NiS5 square pyramids. There are four shorter (2.25 Å) and one longer (2.34 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4NiS8 by Materials Project

Ta2NiS4(TaS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2NiS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2NiS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.51 Å) Ta–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta+3.50+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STa3Ni3 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2NiS4 by Materials Project

Ta2NiS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2NiS4 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta3+ atoms. In the second S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STa3Ni3 pentagonal pyramids.

36 MATERIALS SCIENCE↗