Materials Data on AgGeBiTe3 by Materials Project

AgGeBiTe3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent GeTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent GeTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ag–Te bond distances ranging from 3.04–3.12 Å. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent GeTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent GeTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ge–Te bond distances ranging from 3.00–3.08 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent GeTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Te bond distances ranging from 3.07–3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Ge2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg2Ge2Bi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Ge2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg2Ge2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Ge2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg2Ge2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.