Materials Data on K5(AsPb)3 by Materials Project

Abstract

K5(PbAs)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three Pb and four As atoms. There are a spread of K–Pb bond distances ranging from 3.74–4.14 Å. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. In the second K site, K is bonded in a 5-coordinate geometry to one Pb and four As atoms. The K–Pb bond length is 4.09 Å. There are a spread of K–As bond distances ranging from 3.74–3.77 Å. In the third K site, K is bonded in a 7-coordinate geometry to four Pb and three As atoms. There are a spread of K–Pb bond distances ranging from 3.71–3.86 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) K–As bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to four equivalent Pb and four As atoms. There are two shorter (3.62 Å) and two longer (3.87 Å) K–Pb bond lengths. There are two shorter (3.47 Å) and two longer (3.59 Å) K–As bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to four K, one Pb, and two As atoms. The Pb–Pb bond length is 3.39 Å. There are one shorter (2.82 Å) and one longer (2.87 Å) Pb–As bond lengths. In the second Pb site, Pb is bonded in a 11-coordinate geometry to seven K, two equivalent Pb, and two equivalent As atoms. Both Pb–As bond lengths are 2.90 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven K and two equivalent Pb atoms. In the second As site, As is bonded in a 8-coordinate geometry to six K and two Pb atoms.