Materials Data on BaLaAgTe3 by Materials Project

Abstract

BaLaAgTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–4.03 Å. La3+ is bonded to six Te2- atoms to form LaTe6 octahedra that share corners with two equivalent LaTe6 octahedra, edges with two equivalent LaTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.20 Å) and four longer (3.25 Å) La–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and edges with four equivalent LaTe6 octahedra. There are two shorter (2.81 Å) and two longer (2.87 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Ag1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2La2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.