Materials Data on Ag15Bi7I40 by Materials Project

Abstract

Ag15Bi7I40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share corners with three AgI6 octahedra, edges with two equivalent BiI6 octahedra, and edges with seven AgI6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ag–I bond distances ranging from 2.90–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six I1- 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 2.98–3.26 Å. In the third Ag1+ site, Ag1+ is bonded to six I1- 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 2.94–3.30 Å. In the fourth Ag1+ site, Ag1+ is bonded to six I1- 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 2.97–3.26 Å. In the fifth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.29 Å. In the sixth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.12 Å. In the seventh Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.09 Å. In the ninth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.90–3.09 Å. In the tenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.88–3.10 Å. In the eleventh Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ag–I bond distances ranging from 2.89–3.32 Å. In the twelfth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ag–I bond distances ranging from 2.98–3.14 Å. In the thirteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ag–I bond distances ranging from 2.86–3.32 Å. In the fourteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ag–I bond distances ranging from 2.90–3.23 Å. In the fifteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share a cornercorner with one BiI6 octahedra, corners with five AgI6 octahedra, and edges with ten AgI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–I bond distances ranging from 2.92–3.19 Å. There are seven inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one AgI6 octahedra, edges with two equivalent BiI6 octahedra, and edges with four AgI6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–I bond distances ranging from 2.98–3.18 Å. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six I1- 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 2.88–3.28 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.02–3.27 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- 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 2.86–3.31 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.27 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.23 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.21 Å. There are forty inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Ag1+ and one Bi+3.57+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the nineteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the twentieth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the twenty-first I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twenty-third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the twenty-fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twenty-sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirtieth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-first I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the thirty-third I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the thirty-fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-sixth I1- site, I1- is bonded to five Ag1+ atoms to form IAg5 square pyramids that share corners with two equivalent IAg6 octahedra, a cornercorner with one IAg5 square pyramid, edges with five IAg6 octahedra, and edges with two equivalent IAg5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the thirty-seventh I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ag1+ atoms. In the thirty-eighth I1- site, I1- is bonded to six Ag1+ atoms to form IAg6 octahedra that share corners with two equivalent IAg6 octahedra, corners with two equivalent IAg5 square pyramids, edges with five IAg6 octahedra, and edges with five IAg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the thirty-ninth I1- site, I1- is bonded to six Ag1+ atoms to form IAg6 octahedra that share corners with two equivalent IAg6 octahedra, corners with two equivalent IAg5 square pyramids, edges with five IAg6 octahedra, and edges with five IAg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fortieth I1- site, I1- is bonded to five Ag1+ atoms to form IAg5 square pyramids that share corners with two equivalent IAg6 octahedra, a cornercorner with one IAg5 square pyramid, edges with five IAg6 octahedra, and edges with two equivalent IAg5 square pyramids. The corner-sharing octahedral tilt angles are 5°.