Materials Data on Ag13(BiI4)14 by Materials Project

Abstract

Ag13(BiI4)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.43 Å. In the second 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 2.96–3.39 Å. In the third 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 2.96–3.38 Å. In the fourth 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 3.01–3.35 Å. In the fifth 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 3.00–3.36 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 four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.01–3.35 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 four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.02–3.35 Å. There are eight 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 two equivalent BiI6 octahedra. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–I bond lengths. In the second Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with three AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.01–3.22 Å. In the third 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 3.09–3.18 Å. In the fourth 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 3.11–3.15 Å. In the fifth 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 3.10–3.15 Å. In the sixth 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 3.11–3.14 Å. In the seventh 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 3.10–3.17 Å. In the eighth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are two shorter (3.11 Å) and four longer (3.14 Å) Bi–I bond lengths. There are twenty-eight inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. 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 two Ag and one Bi atom. In the fourth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. 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 a distorted T-shaped geometry to two Ag and one Bi atom. In the tenth I site, I is bonded in a water-like geometry to one Ag and one Bi atom. In the eleventh I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. 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 distorted T-shaped geometry to one Ag and two Bi atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the seventeenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the eighteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the nineteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twentieth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-first I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-second I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-third I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-fourth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-fifth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-eighth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom.