Materials Data on Cs3Ti3Te11 by Materials Project
Cs3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.37 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.57 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.74–2.94 Å. In the second Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.79–2.90 Å. In the third Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.94 Å. There are eleven inequivalent Te+1.36- sites. In the first Te+1.36- site, Te+1.36- is bonded in a 8-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the second Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the fourth Te+1.36- site, Te+1.36- is bonded in a 4-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the sixth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the seventh Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the eighth Te+1.36- site, Te+1.36- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the ninth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the tenth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the eleventh Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to three Cs1+ and two Ti4+ atoms.