Materials Data on Ag2Bi2SeS3 by Materials Project

Abstract

Ag2Bi2SeS3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Se2- and five S2- atoms to form AgSeS5 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with four equivalent AgSeS5 octahedra, edges with four equivalent AgSe2S4 octahedra, and edges with eight BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Ag–Se bond length is 2.92 Å. There are a spread of Ag–S bond distances ranging from 2.82–2.89 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent Se2- and four S2- atoms to form AgSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with four equivalent AgSe2S4 octahedra, edges with four equivalent AgSeS5 octahedra, and edges with eight BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ag–Se bond lengths are 2.82 Å. There are two shorter (2.89 Å) and two longer (2.95 Å) Ag–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with two equivalent AgSeS5 octahedra, corners with four equivalent BiSeS5 octahedra, edges with four equivalent BiSe2S4 octahedra, and edges with eight AgSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Bi–Se bond length is 2.98 Å. There are a spread of Bi–S bond distances ranging from 2.79–2.89 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent AgSe2S4 octahedra, corners with four equivalent BiSe2S4 octahedra, edges with four equivalent BiSeS5 octahedra, and edges with eight AgSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Bi–Se bond lengths are 2.89 Å. There are a spread of Bi–S bond distances ranging from 2.82–2.85 Å. Se2- is bonded to three Ag1+ and three Bi3+ atoms to form SeAg3Bi3 octahedra that share corners with two equivalent SAg3Bi3 octahedra, corners with four equivalent SeAg3Bi3 octahedra, and edges with twelve SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with six SAg3Bi3 octahedra, edges with four equivalent SeAg3Bi3 octahedra, and edges with eight SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with two equivalent SeAg3Bi3 octahedra, corners with four equivalent SAg3Bi3 octahedra, edges with four equivalent SeAg3Bi3 octahedra, and edges with eight SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with six SAg3Bi3 octahedra, edges with four equivalent SeAg3Bi3 octahedra, and edges with eight SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.