Materials Data on K23Na8(CdIn4)12 by Materials Project

Abstract

Na8K23Cd12In48 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four K, one Na, two equivalent Cd, and nine In atoms. There are a spread of K–K bond distances ranging from 3.93–4.18 Å. The K–Na bond length is 3.89 Å. Both K–Cd bond lengths are 3.91 Å. There are a spread of K–In bond distances ranging from 3.66–3.90 Å. In the second K site, K is bonded in a 10-coordinate geometry to four equivalent K and ten In atoms. There are a spread of K–In bond distances ranging from 3.78–4.03 Å. In the third K site, K is bonded in a 12-coordinate geometry to three equivalent K and twelve In atoms. There are three shorter (3.58 Å) and nine longer (3.71 Å) K–In bond lengths. In the fourth K site, K is bonded in a 2-coordinate geometry to eight Na atoms. There are two shorter (3.70 Å) and six longer (4.22 Å) K–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to three K, four equivalent Cd, and six In atoms. All Na–Cd bond lengths are 3.46 Å. There are two shorter (3.63 Å) and four longer (3.66 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to one K, one Na, six equivalent Cd, and six equivalent In atoms. The Na–Na bond length is 3.29 Å. All Na–Cd bond lengths are 3.44 Å. All Na–In bond lengths are 3.64 Å. Cd is bonded in a 12-coordinate geometry to two equivalent K, three Na, and three In atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Cd–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to three K, two equivalent Na, one Cd, and five In atoms. There are a spread of In–In bond distances ranging from 3.10–3.21 Å. In the second In site, In is bonded in a distorted q6 geometry to four K, one Na, and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.21 Å. In the third In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. There are one shorter (3.07 Å) and one longer (3.16 Å) In–In bond lengths. In the fourth In site, In is bonded to eight K and four In atoms to form a mixture of edge and face-sharing InK8In4 cuboctahedra. Both In–In bond lengths are 3.19 Å. In the fifth In site, In is bonded in a distorted q6 geometry to four K, two equivalent Na, four equivalent Cd, and two equivalent In atoms. Both In–In bond lengths are 3.24 Å.