DOI: 10.17188/1284143
title: Materials Data on Ag13Bi15I64 by Materials Project

description: Ag13Bi15I64 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with six BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.03–3.18 Å. In the second Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with five BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.96–3.26 Å. In the third Ag site, Ag is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Ag–I bond distances ranging from 2.88–3.55 Å. In the fourth Ag site, Ag is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.37 Å. In the fifth Ag site, Ag is bonded to six I atoms to form distorted AgI6 octahedra that share edges with two BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.83–3.53 Å. In the sixth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with two BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.82–3.34 Å. In the seventh Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with two BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.43 Å. In the eighth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with two BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.41 Å. In the ninth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with two BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.38 Å. In the tenth Ag site, Ag is bonded to six I atoms to form distorted AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.88–3.50 Å. In the eleventh Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.94–3.46 Å. In the twelfth Ag site, Ag is bonded to six I atoms to form distorted AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.92–3.50 Å. In the thirteenth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.90–3.43 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.09–3.50 Å. In the second Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.06–3.21 Å. In the third Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.21 Å. In the fourth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.09–3.41 Å. In the fifth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share an edgeedge with one AgI6 octahedra and an edgeedge with one BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.92–3.48 Å. In the sixth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.02–3.25 Å. In the seventh Bi site, Bi is bonded to six I atoms to form distorted edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.50 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four I atoms. There are a spread of Bi–I bond distances ranging from 2.84–3.42 Å. In the ninth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with three AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.06–3.17 Å. In the tenth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.19 Å. In the eleventh Bi site, Bi is bonded to six I atoms to form distorted BiI6 octahedra that share an edgeedge with one BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.56 Å. In the twelfth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.02–3.39 Å. In the thirteenth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with three AgI6 octahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.39 Å. In the fourteenth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.42 Å. In the fifteenth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.97–3.46 Å. There are sixty-four inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the second I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the third I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Bi atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Bi atoms. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the ninth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the tenth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the eleventh I site, I is bonded in a distorted L-shaped geometry to two Bi atoms. In the twelfth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the thirteenth I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the fourteenth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the fifteenth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the seventeenth I site, I is bonded in a water-like geometry to two Ag atoms. In the eighteenth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the nineteenth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the twentieth I site, I is bonded in a 2-coordinate geometry to one Ag and two Bi atoms. In the twenty-first I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-second I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the twenty-third I site, I is bonded in a water-like geometry to one Ag and one Bi atom. In the twenty-fourth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the twenty-fifth I site, I is bonded in a water-like geometry to two Ag atoms. In the twenty-sixth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the twenty-seventh I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the twenty-eighth I site, I is bonded in a distorted single-bond geometry to one Ag and one Bi atom. In the twenty-ninth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the thirtieth I site, I is bonded in a water-like geometry to one Ag and one Bi atom. In the thirty-first I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the thirty-second I site, I is bonded in a water-like geometry to two Ag atoms. In the thirty-third I site, I is bonded in a water-like geometry to two Ag atoms. In the thirty-fourth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the thirty-fifth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the thirty-sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the thirty-seventh I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the thirty-eighth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the thirty-ninth I site, I is bonded in a trigonal non-coplanar geometry to two Ag and one Bi atom. In the fortieth I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the forty-first I site, I is bonded in a water-like geometry to two Ag atoms. In the forty-second I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the forty-third I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the forty-fourth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the forty-fifth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the forty-sixth I site, I is bonded in a 2-coordinate geometry to one Ag and two Bi atoms. In the forty-seventh I site, I is bonded in a trigonal non-coplanar geometry to two Ag and one Bi atom. In the forty-eighth I site, I is bonded in a distorted L-shaped geometry to one Ag and two Bi atoms. In the forty-ninth I site, I is bonded in a water-like geometry to two Ag atoms. In the fiftieth I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the fifty-first I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the fifty-second I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fifty-third I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fifty-fourth I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the fifty-fifth I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the fifty-sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fifty-seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the fifty-eighth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the fifty-ninth I site, I is bonded in a 3-coordinate geometry to one Ag and two Bi atoms. In the sixtieth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the sixty-first I site, I is bonded in a 3-coordinate geometry to three Bi atoms. In the sixty-second I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixty-third I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the sixty-fourth I site, I is bonded in a distorted T-