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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tc2Te5 by Materials Project

Tc2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Tc2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Tc5+ sites. In the first Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.70–2.77 Å. In the second Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.69–2.72 Å. In the third Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.68–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Tc5+ atoms. In the second Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.02 Å) and two longer (3.06 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Tc5+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Te by Materials Project

Tc3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tc+0.67+ sites. In the first Tc+0.67+ site, Tc+0.67+ is bonded to four equivalent Te2- atoms to form TcTe4 tetrahedra that share corners with twelve equivalent TcTe6 octahedra, corners with sixteen equivalent TcTe4 tetrahedra, edges with six equivalent TcTe4 tetrahedra, and faces with four equivalent TcTe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Tc–Te bond lengths are 2.76 Å. In the second Tc+0.67+ site, Tc+0.67+ is bonded to six equivalent Te2- atoms to form TcTe6 octahedra that share corners with six equivalent TcTe6 octahedra, corners with twenty-four equivalent TcTe4 tetrahedra, edges with twelve equivalent TcTe6 octahedra, and faces with eight equivalent TcTe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–Te bond lengths are 3.18 Å. Te2- is bonded in a distorted body-centered cubic geometry to fourteen Tc+0.67+ atoms.

36 MATERIALS SCIENCE↗