Materials Data on Ta4AgS8 by Materials Project

Abstract

Ta4AgS8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–2.73 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form distorted corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.75+ and two equivalent Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.