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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaNiTe2 by Materials Project

TaNiTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one TaNiTe2 sheet oriented in the (0, 1, 0) direction. Ta3+ is bonded in a 6-coordinate geometry to four Te2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Ta–Te bond lengths. Ni1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing NiTe4 trigonal pyramids. There are two shorter (2.57 Å) and two longer (2.61 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Ni1+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNiTe5 by Materials Project

TaNiTe5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TaNiTe5 sheets oriented in the (0, 1, 0) direction. Ta3+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.93 Å. Ni1+ is bonded to six Te+0.80- atoms to form edge-sharing NiTe6 octahedra. There are four shorter (2.59 Å) and two longer (2.61 Å) Ni–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Ta3+ and two equivalent Ni1+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Ni1+ atom. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi2Te3 by Materials Project

TaNi2Te3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaNi2Te3 sheet oriented in the (-1, 0, 1) direction. Ta3+ is bonded to five Te2- atoms to form distorted TaTe5 square pyramids that share corners with three NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.74–2.91 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share a cornercorner with one TaTe5 square pyramid, corners with three NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.53–2.59 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three equivalent TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.56–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.50+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Ni+1.50+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three equivalent Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗