AgSbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_2/mmc space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two Sb(1,1) and four equivalent Te(2) atoms to form AgSb2Te4 octahedra that share corners with six equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Ag(2)Sb2Te4 octahedra, edges with four equivalent Sb(2)Sb2Te4 octahedra, and edges with four equivalent Te(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ag site, Ag(2) is bonded to two equivalent Sb(1), two equivalent Te(2), and two equivalent Te(3) atoms to form AgSb2Te4 octahedra that share corners with two equivalent Sb(2)Sb2Te4 octahedra, corners with four equivalent Ag(2)Sb2Te4 octahedra, edges with four equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Sb(2)Sb2Te4 octahedra, and edges with four equivalent Te(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Sb(2) atoms to form SbAg4Sb2 octahedra that share corners with six Sb(1,1)Ag4Sb2 octahedra; edges with four equivalent Te(3)Ag2Sb2Te2 octahedra; and edges with eight equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedra are not tilted. In the second Sb site, Sb(1) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Sb(2) atoms to form SbAg4Sb2 octahedra that share corners with six Sb(1,1)Ag4Sb2 octahedra; edges with four equivalent Te(3)Ag2Sb2Te2 octahedra; and edges with eight equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedra are not tilted. In the third Sb site, Sb(2) is bonded to two equivalent Sb(1), two equivalent Te(2), and two equivalent Te(3) atoms to form SbSb2Te4 octahedra that share corners with two equivalent Ag(2)Sb2Te4 octahedra, corners with four equivalent Sb(2)Sb2Te4 octahedra, edges with four equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Ag(2)Sb2Te4 octahedra, and edges with four equivalent Te(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form TeTe6 octahedra that share corners with six equivalent Te(1)Te6 octahedra, edges with four equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Ag(2)Sb2Te4 octahedra, and edges with four equivalent Sb(2)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to one Ag(2), two equivalent Ag(1), one Sb(2), and two equivalent Te(1) atoms to form TeAg3SbTe2 octahedra that share corners with six equivalent Te(2)Ag3SbTe2 octahedra; edges with four Sb(1,1)Ag4Sb2 octahedra; edges with four equivalent Te(3)Ag2Sb2Te2 octahedra; and edges with four equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Te site, Te(3) is bonded to two equivalent Ag(2), two equivalent Sb(2), and two equivalent Te(1) atoms to form TeAg2Sb2Te2 octahedra that share corners with six equivalent Te(3)Ag2Sb2Te2 octahedra, edges with four equivalent Sb(1)Ag4Sb2 octahedra, and edges with eight equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedra are not tilted.
AgSbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_2/mmc space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two Sb(1,1) and four equivalent Te(2) atoms to form AgSb2Te4 octahedra that share corners with six equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Ag(2)Sb2Te4 octahedra, edges with four equivalent Sb(2)Sb2Te4 octahedra, and edges with four equivalent Te(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Ag(1)-Sb(1,1) bond lengths are 3.03 Å. All Ag(1)-Te(2) bond lengths are 3.07 Å. In the second Ag site, Ag(2) is bonded to two equivalent Sb(1), two equivalent Te(2), and two equivalent Te(3) atoms to form AgSb2Te4 octahedra that share corners with two equivalent Sb(2)Sb2Te4 octahedra, corners with four equivalent Ag(2)Sb2Te4 octahedra, edges with four equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Sb(2)Sb2Te4 octahedra, and edges with four equivalent Te(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Ag(2)-Sb(1) bond lengths are 3.07 Å. Both Ag(2)-Te(2) bond lengths are 3.00 Å. Both Ag(2)-Te(3) bond lengths are 3.07 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Sb(2) atoms to form SbAg4Sb2 octahedra that share corners with six Sb(1,1)Ag4Sb2 octahedra; edges with four equivalent Te(3)Ag2Sb2Te2 octahedra; and edges with eight equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedra are not tilted. Both Sb(1)-Ag(2) bond lengths are 3.07 Å. Both Sb(1)-Sb(2) bond lengths are 3.07 Å. In the second Sb site, Sb(1) is bonded to two equivalent Ag(1), two equivalent Ag(2), and two equivalent Sb(2) atoms to form SbAg4Sb2 octahedra that share corners with six Sb(1,1)Ag4Sb2 octahedra; edges with four equivalent Te(3)Ag2Sb2Te2 octahedra; and edges with eight equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedra are not tilted. Both Sb(1)-Sb(2) bond lengths are 3.07 Å. In the third Sb site, Sb(2) is bonded to two equivalent Sb(1), two equivalent Te(2), and two equivalent Te(3) atoms to form SbSb2Te4 octahedra that share corners with two equivalent Ag(2)Sb2Te4 octahedra, corners with four equivalent Sb(2)Sb2Te4 octahedra, edges with four equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Ag(2)Sb2Te4 octahedra, and edges with four equivalent Te(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Sb(2)-Te(2) bond lengths are 3.05 Å. Both Sb(2)-Te(3) bond lengths are 3.07 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form TeTe6 octahedra that share corners with six equivalent Te(1)Te6 octahedra, edges with four equivalent Ag(1)Sb2Te4 octahedra, edges with four equivalent Ag(2)Sb2Te4 octahedra, and edges with four equivalent Sb(2)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Te(1)-Te(3) bond lengths are 3.03 Å. All Te(1)-Te(2) bond lengths are 3.07 Å. In the second Te site, Te(2) is bonded to one Ag(2), two equivalent Ag(1), one Sb(2), and two equivalent Te(1) atoms to form TeAg3SbTe2 octahedra that share corners with six equivalent Te(2)Ag3SbTe2 octahedra; edges with four Sb(1,1)Ag4Sb2 octahedra; edges with four equivalent Te(3)Ag2Sb2Te2 octahedra; and edges with four equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Te site, Te(3) is bonded to two equivalent Ag(2), two equivalent Sb(2), and two equivalent Te(1) atoms to form TeAg2Sb2Te2 octahedra that share corners with six equivalent Te(3)Ag2Sb2Te2 octahedra, edges with four equivalent Sb(1)Ag4Sb2 octahedra, and edges with eight equivalent Te(2)Ag3SbTe2 octahedra. The corner-sharing octahedra are not tilted.