Materials Data on Ba2ZnAs2 by Materials Project
Ba2ZnAs2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form distorted BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with twelve equivalent BaAs6 octahedra, and faces with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Ba–As bond distances ranging from 3.42–3.56 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra, edges with two equivalent ZnAs4 tetrahedra, and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. All Zn–As bond lengths are 2.63 Å. As3- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Zn2+ atoms.