Materials Data on In2Ag2GeS6 by Materials Project

Ag2In2GeS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first 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 2.57–3.56 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent AgS6 octahedra and corners with three equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ag–S bond distances ranging from 2.58–3.11 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.60–2.78 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.64–3.21 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one In3+, one Ge4+, and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two In3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.