Materials Data on Cs3GeTe3 by Materials Project
Cs3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.77–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.74–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.94 Å) and four longer (3.95 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.35 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.64 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids.