Materials Data on K49Tl108 by Materials Project

Abstract

K49Tl108 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to two equivalent K and ten Tl atoms. Both K–K bond lengths are 4.10 Å. There are a spread of K–Tl bond distances ranging from 3.74–4.19 Å. In the second K site, K is bonded in a 9-coordinate geometry to two equivalent K and ten Tl atoms. Both K–K bond lengths are 3.98 Å. There are a spread of K–Tl bond distances ranging from 3.62–4.12 Å. In the third K site, K is bonded in a 12-coordinate geometry to four K and twelve Tl atoms. The K–K bond length is 3.79 Å. There are a spread of K–Tl bond distances ranging from 3.79–4.07 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to four K and twelve Tl atoms. There are a spread of K–Tl bond distances ranging from 3.86–4.15 Å. In the fifth K site, K is bonded in a distorted linear geometry to six Tl atoms. There are two shorter (3.98 Å) and four longer (4.24 Å) K–Tl bond lengths. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.76 Å) and four longer (3.82 Å) K–Tl bond lengths. There are eight inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to one K and seven Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.57 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.32 Å. In the third Tl site, Tl is bonded in a 9-coordinate geometry to five K and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.27–3.61 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. Both Tl–Tl bond lengths are 3.37 Å. In the fifth Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) Tl–Tl bond lengths. In the sixth Tl site, Tl is bonded in a distorted q6 geometry to five K and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.32 Å. In the seventh Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms. The Tl–Tl bond length is 3.54 Å. In the eighth Tl site, Tl is bonded in a 2-coordinate geometry to four Tl atoms. The Tl–Tl bond length is 3.26 Å.