Materials Data on Ba3TaAs3O by Materials Project

Abstract

Ba3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five As3- and one O2- atom. There are a spread of Ba–As bond distances ranging from 3.32–3.59 Å. The Ba–O bond length is 2.69 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- and one O2- atom to form distorted BaAs5O octahedra that share corners with two equivalent BaAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent BaAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–As bond distances ranging from 3.26–3.45 Å. The Ba–O bond length is 2.71 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent BaAs5O octahedra and an edgeedge with one BaAs5O octahedra. The corner-sharing octahedra tilt angles range from 11–81°. All Ta–As bond lengths are 2.49 Å. The Ta–O bond length is 1.88 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ba2+ and one Ta5+ atom to form AsBa5Ta octahedra that share corners with two equivalent AsBa5Ta octahedra, corners with four equivalent OBa3Ta tetrahedra, edges with ten AsBa5Ta octahedra, and an edgeedge with one OBa3Ta tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second As3- site, As3- is bonded to five Ba2+ and one Ta5+ atom to form distorted AsBa5Ta octahedra that share corners with six equivalent AsBa5Ta octahedra, corners with two equivalent OBa3Ta tetrahedra, edges with eight AsBa5Ta octahedra, and edges with two equivalent OBa3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 5–58°. O2- is bonded to three Ba2+ and one Ta5+ atom to form OBa3Ta tetrahedra that share corners with eight AsBa5Ta octahedra and edges with five AsBa5Ta octahedra. The corner-sharing octahedra tilt angles range from 24–74°.