Materials Data on K4(TiTe3)3 by Materials Project

Abstract

K4(TiTe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.03 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.13 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.43–4.13 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.45–4.26 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.75–2.82 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.74–2.84 Å. In the third Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.76–2.84 Å. There are nine inequivalent Te+1.78- sites. In the first Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the second Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the third Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the fourth Te+1.78- site, Te+1.78- is bonded in a 5-coordinate geometry to three K1+ and two Ti4+ atoms. In the fifth Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the sixth Te+1.78- site, Te+1.78- is bonded in a 5-coordinate geometry to three K1+ and two Ti4+ atoms. In the seventh Te+1.78- site, Te+1.78- is bonded in a 3-coordinate geometry to four K1+ and two Ti4+ atoms. In the eighth Te+1.78- site, Te+1.78- is bonded in a 7-coordinate geometry to four K1+ and two Ti4+ atoms. In the ninth Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms.