Materials Data on InAg2SbSe4 by Materials Project

Abstract

Ag2InSbSe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.99 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.85 Å) and two longer (2.95 Å) Ag–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.84 Å) and four longer (2.85 Å) In–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.85 Å) and two longer (2.89 Å) Sb–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+, two equivalent In3+, and one Sb3+ atom to form SeIn2Ag3Sb octahedra that share corners with six SeIn2Ag3Sb octahedra and edges with twelve SeInAg3Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to three Ag1+, one In3+, and two equivalent Sb3+ atoms to form SeInAg3Sb2 octahedra that share corners with six SeInAg3Sb2 octahedra and edges with twelve SeIn2Ag3Sb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Se–In bond length is 2.84 Å. In the third Se2- site, Se2- is bonded to three Ag1+, two equivalent In3+, and one Sb3+ atom to form a mixture of edge and corner-sharing SeIn2Ag3Sb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Se–Ag bond length is 2.95 Å. In the fourth Se2- site, Se2- is bonded to three Ag1+, one In3+, and two equivalent Sb3+ atoms to form SeInAg3Sb2 octahedra that share corners with six equivalent SeInAg3Sb2 octahedra and edges with twelve SeIn2Ag3Sb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth Se2- site, Se2- is bonded to three Ag1+, two equivalent In3+, and one Sb3+ atom to form a mixture of edge and corner-sharing SeIn2Ag3Sb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Se–Ag bond lengths are 2.85 Å. Both Se–In bond lengths are 2.85 Å. The Se–Sb bond length is 2.89 Å.