Materials Data on Si7Tc4 by Materials Project

Abstract

Tc4Si7 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 8-coordinate geometry to eight Si+1.71+ atoms. There are a spread of Tc–Si bond distances ranging from 2.43–2.70 Å. In the second Tc3- site, Tc3- is bonded in a 8-coordinate geometry to eight Si+1.71+ atoms. There are a spread of Tc–Si bond distances ranging from 2.41–2.76 Å. In the third Tc3- site, Tc3- is bonded in a 10-coordinate geometry to ten Si+1.71+ atoms. There are a spread of Tc–Si bond distances ranging from 2.41–2.84 Å. In the fourth Tc3- site, Tc3- is bonded in a 8-coordinate geometry to eight Si+1.71+ atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) Tc–Si bond lengths. In the fifth Tc3- site, Tc3- is bonded in a 8-coordinate geometry to eight Si+1.71+ atoms. There are a spread of Tc–Si bond distances ranging from 2.47–2.59 Å. There are four inequivalent Si+1.71+ sites. In the first Si+1.71+ site, Si+1.71+ is bonded in a 5-coordinate geometry to five Tc3- atoms. In the second Si+1.71+ site, Si+1.71+ is bonded in a distorted pentagonal planar geometry to five Tc3- atoms. In the third Si+1.71+ site, Si+1.71+ is bonded in a distorted pentagonal planar geometry to five Tc3- atoms. In the fourth Si+1.71+ site, Si+1.71+ is bonded in a 4-coordinate geometry to four Tc3- atoms.