Materials Data on CsSiTe3 by Materials Project
CsSiTe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.46–2.60 Å. In the second Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.50–2.57 Å. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 4-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. The Te–Te bond length is 2.91 Å. In the third Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. In the fifth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms.