Materials Data on K6CdPb8 by Materials Project

Abstract

K6CdPb8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.78–4.13 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.60–4.01 Å. In the third K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.68–4.14 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two Cd and eight Pb atoms. There are one shorter (3.87 Å) and one longer (3.99 Å) K–Cd bond lengths. There are a spread of K–Pb bond distances ranging from 3.71–4.08 Å. In the fifth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.85 Å. There are a spread of K–Pb bond distances ranging from 3.90–3.96 Å. In the sixth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.97 Å. There are a spread of K–Pb bond distances ranging from 3.80–3.99 Å. In the seventh K site, K is bonded in a 1-coordinate geometry to four K and eleven Pb atoms. Both K–K bond lengths are 4.15 Å. There are a spread of K–Pb bond distances ranging from 3.86–4.10 Å. In the eighth K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.49–4.05 Å. In the ninth K site, K is bonded in a 1-coordinate geometry to two equivalent K and nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.62–4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to one K and six Pb atoms. There are a spread of Cd–Pb bond distances ranging from 3.14–3.25 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent K and six Pb atoms. There are two shorter (3.16 Å) and four longer (3.19 Å) Cd–Pb bond lengths. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. There are two shorter (3.17 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 1-coordinate geometry to six K and three Pb atoms. The Pb–Pb bond length is 3.06 Å. In the third Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. In the fourth Pb site, Pb is bonded in a 1-coordinate geometry to six K, one Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.09–3.62 Å. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to six K, two Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.21–3.59 Å. In the sixth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.09 Å. In the seventh Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.07 Å. In the eighth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. In the ninth Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms.