Materials Data on KBa(AgTe2)2 by Materials Project

Abstract

KBa(AgTe2)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.60 Å) and four longer (3.74 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.60 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.54 Å) and four longer (3.64 Å) Ba–Te bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.54 Å) and four longer (3.64 Å) Ba–Te bond lengths. Ag2+ is bonded to four Te+1.75- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Ag–Te bond lengths. There are eight inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.25 Å. In the second Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag2+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag2+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.25 Å. In the sixth Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. In the seventh Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag2+ atoms. All Te–Ag bond lengths are 2.86 Å. In the eighth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag2+ atoms. All Te–Ag bond lengths are 3.01 Å.