Materials Data on Ag8Sb5As3S16 by Materials Project

Abstract

Ag8Sb5As3S16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–3.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–3.48 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.48 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.46 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.35 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.36 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.37 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.37 Å. There are five inequivalent Sb+3.40+ sites. In the first Sb+3.40+ site, Sb+3.40+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.06 Å. In the second Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.86 Å. In the third Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.83 Å. In the fourth Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.91 Å. In the fifth Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. There are three inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the third As+2.33+ site, As+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+ and three Sb+3.40+ atoms. In the third S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the fifth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the seventh S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the eighth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+ and two Sb+3.40+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+ and two Sb+3.40+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom.