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.