Materials Data on K16Tl22Pd by Materials Project

Abstract

K16PdTl22 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.65–4.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.57–4.17 Å. In the third K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.20 Å. In the fourth K site, K is bonded in a distorted hexagonal planar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.84–4.27 Å. Pd is bonded in a distorted trigonal bipyramidal geometry to eleven Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–3.34 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent K, one Pd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are three shorter (3.23 Å) and three longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to four K, one Pd, and four equivalent Tl atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are two shorter (3.14 Å) and two longer (3.26 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to six K, one Pd, and four Tl atoms. The Tl–Tl bond length is 3.29 Å.