Materials Data on K6Tl2Sb3 by Materials Project

Abstract

K6Tl2Sb3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three Tl1+ and four Sb+2.67- atoms. There are a spread of K–Tl bond distances ranging from 3.71–3.95 Å. There are a spread of K–Sb bond distances ranging from 3.60–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.66 Å) and one longer (3.89 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.67–3.80 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.59–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.66–3.72 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.64 Å) and one longer (3.91 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.60–3.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.63 Å) K–Sb bond lengths. In the seventh K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.70 Å) K–Sb bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six K1+, one Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.77 Å. There are a spread of Tl–Sb bond distances ranging from 3.26–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three K1+, two Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.30 Å. There are a spread of Tl–Sb bond distances ranging from 3.13–3.22 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a distorted q6 geometry to eight K1+ and two Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms.