Materials Data on Cs2TeS3 by Materials Project
Cs2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.07 Å. In the third Cs1+ site, Cs1+ is bonded to seven S2- atoms to form a mixture of face, edge, and corner-sharing CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.57–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.14 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All Te–S bond lengths are 2.37 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Te–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one Te4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one Te4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one Te4+ atom. In the fifth S2- site, S2- is bonded to five Cs1+ and one Te4+ atom to form a mixture of distorted face and corner-sharing SCs5Te octahedra. The corner-sharing octahedra tilt angles range from 44–53°. In the sixth S2- site, S2- is bonded to five Cs1+ and one Te4+ atom to form a mixture of distorted face, edge, and corner-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles are 44°.