Materials Data on K5Ta(TlAs2)2 by Materials Project

Abstract

K5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Tl1+ and three As3- atoms. The K–Tl bond length is 3.48 Å. There are one shorter (3.64 Å) and two longer (3.76 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.57 Å) and one longer (3.66 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.42–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.64 Å) and one longer (3.73 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.30–3.70 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.53 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five K1+ and two As3- atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.87 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six K1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one Tl1+ atom.