Materials Data on KLa2Ag3Te8 by Materials Project

Abstract

KLa2Ag3Te8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one KLa2Ag3Te8 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.81 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.41 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four Te+1.25- atoms. There are two shorter (2.99 Å) and four longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.87–3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four Te+1.25- atoms. Both Ag–Ag bond lengths are 3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.04 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te+1.25- atoms. There are two shorter (3.14 Å) and two longer (3.15 Å) Ag–Te bond lengths. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te+1.25- atoms. All Te–Te bond lengths are 3.15 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.25- atoms. All Te–Te bond lengths are 3.15 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te+1.25- atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five La3+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.25- atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to eight Ag1+ atoms.